============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 3 0.840 83.110 101.583 21.302 -99.200 -91.000 PHE 7 1.000 79.218 96.644 28.691 -99.200 -91.000 PHE 35 1.000 93.602 102.955 40.432 -99.200 -91.000 TRP 41 1.040 86.243 95.302 31.317 -99.200 -91.000 TRP6 41 1.020 87.534 95.641 29.368 -99.200 -91.000 PHE 42 1.000 78.108 100.767 32.796 -99.200 -91.000 TYR 51 0.840 86.174 115.242 54.867 -99.200 -91.000 PHE 61 1.000 78.267 103.705 67.150 -99.200 -91.000 TRP 66 1.040 68.083 101.130 60.395 -99.200 -91.000 TRP6 66 1.020 68.412 100.694 58.105 -99.200 -91.000 PHE 67 1.000 73.316 94.807 58.379 -99.200 -91.000 PHE 68 1.000 74.130 94.467 67.453 -99.200 -91.000 TRP 73 1.040 62.728 91.199 65.764 -99.200 -91.000 TRP6 73 1.020 61.812 90.542 67.830 -99.200 -91.000 PHE 74 1.000 65.175 90.836 60.006 -99.200 -91.000 TRP 75 1.040 71.696 86.514 63.254 -99.200 -91.000 TRP6 75 1.020 72.292 84.299 62.720 -99.200 -91.000 TYR 76 0.840 63.826 86.163 70.381 -99.200 -91.000 TRP 80 1.040 69.374 83.142 69.583 -99.200 -91.000 TRP6 80 1.020 69.978 85.389 69.211 -99.200 -91.000 PHE 85 1.000 70.035 85.827 59.551 -99.200 -91.000 PHE 90 1.000 65.006 87.732 50.530 -99.200 -91.000 PHE 91 1.000 59.169 83.850 53.818 -99.200 -91.000 PHE 92 1.000 64.093 85.472 60.154 -99.200 -91.000 TYR 101 0.840 52.646 99.173 73.891 -99.200 -91.000 PHE 105 1.000 59.740 107.791 72.312 -99.200 -91.000 TRP 115 1.040 59.681 99.918 63.961 -99.200 -91.000 TRP6 115 1.020 59.043 102.166 64.307 -99.200 -91.000 PHE 120 1.000 68.743 108.005 68.788 -99.200 -91.000 PHE 121 1.000 71.310 102.939 67.420 -99.200 -91.000 PHE 123 1.000 65.516 112.200 63.090 -99.200 -91.000 TRP 127 1.040 67.204 113.875 59.573 -99.200 -91.000 TRP6 127 1.020 66.736 115.606 58.052 -99.200 -91.000 TRP 129 1.040 75.282 110.058 53.129 -99.200 -91.000 TRP6 129 1.020 77.277 108.904 53.650 -99.200 -91.000 TRP 130 1.040 70.312 117.167 53.856 -99.200 -91.000 TRP6 130 1.020 70.657 119.167 55.063 -99.200 -91.000 TYR 134 0.840 75.162 123.252 53.337 -99.200 -91.000 HIS 145 0.900 72.851 123.297 42.194 -99.200 -91.000 TRP 148 1.040 68.658 123.354 48.307 -99.200 -91.000 TRP6 148 1.020 69.529 123.397 50.505 -99.200 -91.000 PHE 150 1.000 70.292 112.279 51.506 -99.200 -91.000 TRP 155 1.040 57.964 115.418 51.291 -99.200 -91.000 TRP6 155 1.020 57.000 116.403 53.203 -99.200 -91.000 TRP 157 1.040 63.584 107.575 56.258 -99.200 -91.000 TRP6 157 1.020 64.657 109.214 57.550 -99.200 -91.000 PHE 162 1.000 61.660 108.726 61.901 -99.200 -91.000 TRP 171 1.040 56.059 105.680 68.306 -99.200 -91.000 TRP6 171 1.020 57.068 107.287 66.913 -99.200 -91.000 TYR 177 0.840 63.150 99.793 60.599 -99.200 -91.000 PHE 180 1.000 59.218 87.820 50.825 -99.200 -91.000 HIS 182 0.900 60.000 97.137 51.906 -99.200 -91.000 TRP 185 1.040 53.068 99.825 56.683 -99.200 -91.000 TRP6 185 1.020 53.261 101.703 55.271 -99.200 -91.000 PHE 189 1.000 49.419 104.537 53.485 -99.200 -91.000 HIS 193 0.900 45.410 105.053 54.335 -99.200 -91.000 PHE 197 1.000 46.746 101.770 40.605 -99.200 -91.000 TYR 198 0.840 39.813 105.299 42.403 -99.200 -91.000 PHE 201 1.000 49.388 116.046 45.867 -99.200 -91.000 HIS 202 0.900 50.487 105.530 44.097 -99.200 -91.000 PHE 208 1.000 56.299 114.894 38.340 -99.200 -91.000 TYR 210 0.840 55.011 104.496 34.995 -99.200 -91.000 PHE 216 1.000 70.466 109.256 34.107 -99.200 -91.000 HIS 219 0.900 71.580 114.166 29.778 -99.200 -91.000 PHE 229 1.000 79.881 114.594 16.835 -99.200 -91.000 PHE 251 1.000 67.202 112.288 18.009 -99.200 -91.000 TRP 252 1.040 66.613 114.875 22.303 -99.200 -91.000 TRP6 252 1.020 65.031 113.134 22.332 -99.200 -91.000 TRP 254 1.040 66.175 119.486 13.117 -99.200 -91.000 TRP6 254 1.020 68.027 118.734 11.867 -99.200 -91.000 PHE 258 1.000 60.062 120.206 24.437 -99.200 -91.000 HIS 266 0.900 73.269 118.032 32.803 -99.200 -91.000 TRP 268 1.040 63.994 120.445 30.780 -99.200 -91.000 TRP6 268 1.020 61.639 120.564 30.865 -99.200 -91.000 TRP 271 1.040 63.638 121.635 39.401 -99.200 -91.000 TRP6 271 1.020 62.423 121.889 41.416 -99.200 -91.000 TRP 294 1.040 43.912 108.958 49.089 -99.200 -91.000 TRP6 294 1.020 44.093 111.295 48.774 -99.200 -91.000 TYR 295 0.840 34.912 104.956 44.685 -99.200 -91.000 TRP 297 1.040 39.925 114.364 48.081 -99.200 -91.000 TRP6 297 1.020 40.952 114.587 45.967 -99.200 -91.000 HIS 301 0.900 38.595 117.424 43.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aijM1 ALA 1 HA 0.02 -0.06 0.14 -0.75 4.34 3.68 1aijM1 ALA 1 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1aijM1 GLU 2 H 0.02 0.00 0.08 -0.55 8.60 8.16 1aijM1 GLU 2 HA 0.04 0.10 0.61 -0.75 4.29 4.28 1aijM1 GLU 2 HB2 0.00 -0.03 -0.01 -0.04 2.09 2.01 1aijM1 GLU 2 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 1aijM1 GLU 2 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1aijM1 GLU 2 HG3 0.00 -0.03 0.04 -0.04 2.34 2.32 1aijM1 TYR 3 H 0.12 0.19 0.17 -0.55 8.29 8.21 1aijM1 TYR 3 HA 0.00 0.15 0.85 -0.75 4.56 4.81 1aijM1 TYR 3 HB2 -0.00 0.10 0.05 -0.04 3.06 3.17 1aijM1 TYR 3 HB3 -0.02 -0.00 0.17 -0.04 2.98 3.09 1aijM1 TYR 3 HD2 0.00 0.07 0.05 -0.04 7.15 7.22 1aijM1 TYR 3 HE2 0.03 0.14 0.03 -0.04 6.85 7.02 1aijM1 GLN 4 H -0.24 0.17 0.09 -0.55 8.47 7.94 1aijM1 GLN 4 HA -0.23 0.22 0.61 -0.75 4.36 4.21 1aijM1 GLN 4 HB2 -0.16 -0.05 0.05 -0.04 2.15 1.95 1aijM1 GLN 4 HB3 -0.16 0.05 0.06 -0.04 2.02 1.92 1aijM1 GLN 4 HG2 -0.06 0.03 -0.13 -0.04 2.40 2.20 1aijM1 GLN 4 HG3 -0.06 0.02 -0.03 -0.04 2.39 2.28 1aijM1 GLN 4 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.84 1aijM1 GLN 4 HE22 -0.06 -0.00 -0.03 -0.04 7.69 7.55 1aijM1 ASN 5 H -1.72 0.03 -0.14 -0.55 8.53 6.16 1aijM1 ASN 5 HA -0.71 0.04 0.22 -0.75 4.76 3.55 1aijM1 ASN 5 HB2 -0.36 -0.01 -0.22 -0.04 2.88 2.25 1aijM1 ASN 5 HB3 -0.24 0.16 0.13 -0.04 2.79 2.80 1aijM1 ASN 5 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1aijM1 ASN 5 HD22 -0.08 -0.01 0.03 -0.04 7.74 7.64 1aijM1 ILE 6 H -0.28 -0.05 -0.12 -0.55 8.25 7.25 1aijM1 ILE 6 HA -0.28 0.21 0.79 -0.75 4.18 4.14 1aijM1 ILE 6 HB -0.34 -0.04 -0.02 -0.04 1.89 1.45 1aijM1 ILE 6 HG12 -0.20 -0.12 -0.24 -0.04 1.49 0.88 1aijM1 ILE 6 HG13 -0.15 -0.02 -0.05 -0.04 1.21 0.95 1aijM1 ILE 6 HG23 -0.48 0.00 -0.01 -0.04 0.93 0.40 1aijM1 ILE 6 HD13 -0.16 0.03 -0.10 -0.04 0.88 0.60 1aijM1 PHE 7 H 0.07 0.03 0.09 -0.55 8.34 7.98 1aijM1 PHE 7 HA 0.24 0.39 0.85 -0.75 4.62 5.34 1aijM1 PHE 7 HB2 0.10 -0.10 0.07 -0.04 3.15 3.17 1aijM1 PHE 7 HB3 0.16 0.10 0.06 -0.04 3.06 3.34 1aijM1 PHE 7 HD2 0.19 0.02 -0.08 -0.04 7.28 7.37 1aijM1 PHE 7 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 1aijM1 PHE 7 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 1aijM1 SER 8 H 0.44 0.65 0.18 -0.55 8.46 9.18 1aijM1 SER 8 HA 0.32 -0.07 0.47 -0.75 4.49 4.46 1aijM1 SER 8 HB2 0.36 0.05 0.04 -0.04 3.95 4.35 1aijM1 SER 8 HB3 0.18 0.00 -0.03 -0.04 3.93 4.04 1aijM1 GLN 9 H 0.13 0.05 0.18 -0.55 8.47 8.28 1aijM1 GLN 9 HA 0.16 0.17 0.76 -0.75 4.36 4.70 1aijM1 GLN 9 HB2 -0.10 -0.06 0.18 -0.04 2.15 2.13 1aijM1 GLN 9 HB3 -0.04 0.01 0.03 -0.04 2.02 1.97 1aijM1 GLN 9 HG2 -0.12 0.05 0.05 -0.04 2.40 2.34 1aijM1 GLN 9 HG3 -0.43 -0.02 0.06 -0.04 2.39 1.96 1aijM1 GLN 9 HE21 -0.24 0.01 0.01 -0.04 6.97 6.72 1aijM1 GLN 9 HE22 -0.15 0.02 0.02 -0.04 7.69 7.54 1aijM1 VAL 10 H 0.08 0.11 0.12 -0.55 8.24 8.01 1aijM1 VAL 10 HA 0.10 0.18 0.85 -0.75 4.13 4.50 1aijM1 VAL 10 HB 0.03 -0.01 -0.13 -0.04 2.12 1.96 1aijM1 VAL 10 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1aijM1 VAL 10 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 1aijM1 GLN 11 H -0.12 0.17 0.11 -0.55 8.47 8.09 1aijM1 GLN 11 HA -0.11 0.20 0.93 -0.75 4.36 4.63 1aijM1 GLN 11 HB2 -0.33 -0.05 0.02 -0.04 2.15 1.75 1aijM1 GLN 11 HB3 -0.22 0.00 -0.07 -0.04 2.02 1.69 1aijM1 GLN 11 HG2 -0.34 0.18 -0.10 -0.04 2.40 2.10 1aijM1 GLN 11 HG3 -0.94 -0.02 -0.25 -0.04 2.39 1.15 1aijM1 GLN 11 HE21 -1.36 0.38 -0.01 -0.04 6.97 5.93 1aijM1 GLN 11 HE22 -3.26 0.01 -0.20 -0.04 7.69 4.19 1aijM1 VAL 12 H -0.06 0.30 0.18 -0.55 8.24 8.11 1aijM1 VAL 12 HA -0.05 0.10 0.69 -0.75 4.13 4.12 1aijM1 VAL 12 HB -0.03 -0.00 -0.10 -0.04 2.12 1.95 1aijM1 VAL 12 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 1aijM1 VAL 12 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.85 1aijM1 ARG 13 H -0.05 0.33 0.18 -0.55 8.46 8.37 1aijM1 ARG 13 HA 0.00 0.11 0.78 -0.75 4.34 4.48 1aijM1 ARG 13 HB2 -0.06 0.00 -0.23 -0.04 1.90 1.57 1aijM1 ARG 13 HB3 -0.11 -0.01 -0.03 -0.04 1.80 1.61 1aijM1 ARG 13 HG2 -0.31 0.13 -0.14 -0.04 1.67 1.31 1aijM1 ARG 13 HG3 -0.14 -0.04 0.04 -0.04 1.67 1.49 1aijM1 ARG 13 HD2 -0.11 -0.05 -0.10 -0.04 3.22 2.92 1aijM1 ARG 13 HD3 -0.19 -0.01 -0.10 -0.04 3.22 2.88 1aijM1 GLY 14 H -0.01 0.20 0.10 -0.55 8.43 8.16 1aijM1 GLY 14 HA2 -0.06 0.16 0.72 -0.51 4.01 4.31 1aijM1 GLY 14 HA3 -0.02 0.05 0.28 -0.51 4.01 3.81 1aijM1 PRO 15 HA -0.04 -0.00 0.49 -0.51 4.44 4.38 1aijM1 PRO 15 HB2 0.01 0.06 0.03 -0.04 2.28 2.33 1aijM1 PRO 15 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1aijM1 PRO 15 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1aijM1 PRO 15 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 1aijM1 PRO 15 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 1aijM1 PRO 15 HD3 -0.03 0.12 0.22 -0.04 3.65 3.91 1aijM1 ALA 16 H 0.06 0.06 0.16 -0.55 8.40 8.13 1aijM1 ALA 16 HA 0.40 0.03 0.41 -0.75 4.34 4.43 1aijM1 ALA 16 HB3 0.21 0.02 0.06 -0.04 1.41 1.66 1aijM1 ASP 17 H 0.08 0.15 0.15 -0.55 8.40 8.23 1aijM1 ASP 17 HA 0.03 0.11 0.83 -0.75 4.63 4.84 1aijM1 ASP 17 HB2 0.03 0.03 0.10 -0.04 2.71 2.84 1aijM1 ASP 17 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 1aijM1 LEU 18 H 0.01 0.18 0.12 -0.55 8.37 8.14 1aijM1 LEU 18 HA 0.00 0.15 0.51 -0.75 4.35 4.26 1aijM1 LEU 18 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1aijM1 LEU 18 HB3 0.00 0.03 0.03 -0.04 1.64 1.67 1aijM1 LEU 18 HG 0.02 0.03 -0.11 -0.04 1.64 1.54 1aijM1 LEU 18 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1aijM1 LEU 18 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1aijM1 GLY 19 H -0.00 -0.04 -0.14 -0.55 8.43 7.70 1aijM1 GLY 19 HA2 -0.01 -0.04 0.17 -0.51 4.01 3.61 1aijM1 GLY 19 HA3 -0.01 0.26 0.60 -0.51 4.01 4.35 1aijM1 MET 20 H -0.02 0.11 0.13 -0.55 8.47 8.13 1aijM1 MET 20 HA -0.02 0.09 0.73 -0.75 4.52 4.57 1aijM1 MET 20 HB2 -0.04 0.04 0.04 -0.04 2.15 2.15 1aijM1 MET 20 HB3 -0.03 -0.03 0.05 -0.04 2.03 1.97 1aijM1 MET 20 HG2 -0.03 -0.04 0.02 -0.04 2.63 2.54 1aijM1 MET 20 HG3 -0.03 0.03 0.03 -0.04 2.56 2.54 1aijM1 MET 20 HE3 -0.02 -0.00 0.05 -0.04 2.10 2.09 1aijM1 THR 21 H -0.02 0.04 0.13 -0.55 8.28 7.88 1aijM1 THR 21 HA -0.01 0.21 0.80 -0.75 4.39 4.63 1aijM1 THR 21 HB -0.01 -0.07 0.16 -0.04 4.32 4.36 1aijM1 THR 21 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.15 1aijM1 GLU 22 H -0.02 -0.01 0.14 -0.55 8.60 8.15 1aijM1 GLU 22 HA -0.03 0.01 0.36 -0.75 4.29 3.88 1aijM1 GLU 22 HB2 -0.05 -0.10 -0.32 -0.04 2.09 1.58 1aijM1 GLU 22 HB3 -0.06 0.18 0.39 -0.04 1.99 2.46 1aijM1 GLU 22 HG2 -0.06 0.19 -0.02 -0.04 2.34 2.41 1aijM1 GLU 22 HG3 -0.05 0.01 0.00 -0.04 2.34 2.26 1aijM1 ASP 23 H -0.05 0.66 0.37 -0.55 8.40 8.83 1aijM1 ASP 23 HA -0.02 0.17 0.89 -0.75 4.63 4.91 1aijM1 ASP 23 HB2 -0.05 0.06 0.18 -0.04 2.71 2.86 1aijM1 ASP 23 HB3 -0.03 -0.08 0.20 -0.04 2.70 2.74 1aijM1 VAL 24 H -0.03 0.64 -0.06 -0.55 8.24 8.24 1aijM1 VAL 24 HA -0.04 -0.06 0.47 -0.75 4.13 3.75 1aijM1 VAL 24 HB 0.01 0.08 0.07 -0.04 2.12 2.24 1aijM1 VAL 24 HG13 0.11 -0.02 -0.22 -0.04 0.97 0.79 1aijM1 VAL 24 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.78 1aijM1 ASN 25 H 0.14 0.11 0.16 -0.55 8.53 8.39 1aijM1 ASN 25 HA 0.04 0.12 0.66 -0.75 4.76 4.82 1aijM1 ASN 25 HB2 0.06 0.10 0.15 -0.04 2.88 3.15 1aijM1 ASN 25 HB3 0.16 -0.05 0.23 -0.04 2.79 3.09 1aijM1 ASN 25 HD21 -0.01 0.03 0.00 -0.04 7.03 7.01 1aijM1 ASN 25 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1aijM1 LEU 26 H 0.02 0.31 0.12 -0.55 8.37 8.28 1aijM1 LEU 26 HA 0.03 0.10 0.21 -0.75 4.35 3.93 1aijM1 LEU 26 HB2 0.00 -0.03 0.13 -0.04 1.64 1.71 1aijM1 LEU 26 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.58 1aijM1 LEU 26 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1aijM1 LEU 26 HD13 0.02 0.06 -0.07 -0.04 0.93 0.89 1aijM1 LEU 26 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1aijM1 ALA 27 H -0.02 0.03 -0.32 -0.55 8.40 7.54 1aijM1 ALA 27 HA -0.04 0.11 0.33 -0.75 4.34 3.99 1aijM1 ALA 27 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.37 1aijM1 ASN 28 H -0.13 0.30 -0.36 -0.55 8.53 7.79 1aijM1 ASN 28 HA -0.24 0.15 0.42 -0.75 4.76 4.33 1aijM1 ASN 28 HB2 -0.59 0.22 0.07 -0.04 2.88 2.53 1aijM1 ASN 28 HB3 -1.13 -0.22 -0.01 -0.04 2.79 1.38 1aijM1 ASN 28 HD21 -0.03 -0.03 0.06 -0.04 7.03 6.99 1aijM1 ASN 28 HD22 0.03 -0.00 0.06 -0.04 7.74 7.78 1aijM1 ARG 29 H -0.11 0.49 -0.41 -0.55 8.46 7.87 1aijM1 ARG 29 HA -0.10 0.10 0.89 -0.75 4.34 4.47 1aijM1 ARG 29 HB2 0.01 -0.11 -0.01 -0.04 1.90 1.75 1aijM1 ARG 29 HB3 -0.02 0.09 0.09 -0.04 1.80 1.92 1aijM1 ARG 29 HG2 0.01 0.10 -0.06 -0.04 1.67 1.67 1aijM1 ARG 29 HG3 0.02 -0.04 -0.15 -0.04 1.67 1.47 1aijM1 ARG 29 HD2 0.09 -0.07 -0.16 -0.04 3.22 3.03 1aijM1 ARG 29 HD3 0.13 -0.10 -0.13 -0.04 3.22 3.09 1aijM1 SER 30 H -0.04 0.46 0.30 -0.55 8.46 8.64 1aijM1 SER 30 HA -0.04 0.11 0.61 -0.75 4.49 4.42 1aijM1 SER 30 HB2 -0.02 -0.08 0.20 -0.04 3.95 4.01 1aijM1 SER 30 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 1aijM1 GLY 31 H -0.01 0.05 0.14 -0.55 8.43 8.06 1aijM1 GLY 31 HA2 -0.00 0.16 0.67 -0.51 4.01 4.33 1aijM1 GLY 31 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1aijM1 VAL 32 H 0.02 0.07 0.13 -0.55 8.24 7.91 1aijM1 VAL 32 HA -0.01 0.04 0.44 -0.75 4.13 3.85 1aijM1 VAL 32 HB 0.08 -0.06 0.10 -0.04 2.12 2.19 1aijM1 VAL 32 HG13 0.08 0.12 -0.02 -0.04 0.97 1.11 1aijM1 VAL 32 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 1aijM1 GLY 33 H -0.04 0.51 0.22 -0.55 8.43 8.58 1aijM1 GLY 33 HA2 0.01 0.07 0.63 -0.51 4.01 4.22 1aijM1 GLY 33 HA3 -0.02 -0.04 0.27 -0.51 4.01 3.71 1aijM1 PRO 34 HA 0.16 0.09 0.61 -0.51 4.44 4.78 1aijM1 PRO 34 HB2 0.06 0.09 0.02 -0.04 2.28 2.42 1aijM1 PRO 34 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 1aijM1 PRO 34 HG2 0.01 0.00 -0.01 -0.04 2.03 2.00 1aijM1 PRO 34 HG3 0.02 0.03 0.04 -0.04 2.03 2.09 1aijM1 PRO 34 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1aijM1 PRO 34 HD3 0.02 0.14 0.11 -0.04 3.65 3.88 1aijM1 PHE 35 H 0.28 0.16 0.18 -0.55 8.34 8.41 1aijM1 PHE 35 HA -0.02 0.29 0.80 -0.75 4.62 4.95 1aijM1 PHE 35 HB2 -0.03 -0.03 0.09 -0.04 3.15 3.14 1aijM1 PHE 35 HB3 -0.04 -0.03 -0.10 -0.04 3.06 2.85 1aijM1 PHE 35 HD2 -0.03 -0.04 -0.15 -0.04 7.28 7.02 1aijM1 PHE 35 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 1aijM1 PHE 35 HZ -0.02 -0.08 -0.01 -0.04 7.32 7.17 1aijM1 SER 36 H 0.01 0.72 0.21 -0.55 8.46 8.86 1aijM1 SER 36 HA 0.05 0.18 1.03 -0.75 4.49 4.99 1aijM1 SER 36 HB2 0.02 0.11 -0.01 -0.04 3.95 4.02 1aijM1 SER 36 HB3 0.02 0.08 0.19 -0.04 3.93 4.17 1aijM1 THR 37 H 0.02 0.25 0.08 -0.55 8.28 8.08 1aijM1 THR 37 HA -0.17 0.10 0.39 -0.75 4.39 3.95 1aijM1 THR 37 HB 0.02 0.00 0.06 -0.04 4.32 4.36 1aijM1 THR 37 HG23 -0.13 0.02 -0.05 -0.04 1.22 1.02 1aijM1 LEU 38 H 0.05 0.02 -0.29 -0.55 8.37 7.61 1aijM1 LEU 38 HA 0.34 0.14 0.35 -0.75 4.35 4.42 1aijM1 LEU 38 HB2 0.11 -0.00 0.07 -0.04 1.64 1.77 1aijM1 LEU 38 HB3 0.09 -0.06 0.08 -0.04 1.64 1.70 1aijM1 LEU 38 HG 0.12 0.04 -0.16 -0.04 1.64 1.60 1aijM1 LEU 38 HD13 0.14 0.01 0.00 -0.04 0.93 1.04 1aijM1 LEU 38 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1aijM1 LEU 39 H 0.07 0.05 -0.11 -0.55 8.37 7.82 1aijM1 LEU 39 HA 0.15 0.05 0.33 -0.75 4.35 4.13 1aijM1 LEU 39 HB2 0.03 0.08 0.13 -0.04 1.64 1.83 1aijM1 LEU 39 HB3 0.07 0.11 -0.02 -0.04 1.64 1.76 1aijM1 LEU 39 HG 0.05 -0.11 0.05 -0.04 1.64 1.58 1aijM1 LEU 39 HD13 0.01 0.02 -0.02 -0.04 0.93 0.91 1aijM1 LEU 39 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 1aijM1 GLY 40 H -0.02 0.36 -0.37 -0.55 8.43 7.86 1aijM1 GLY 40 HA2 -0.02 0.20 0.10 -0.51 4.01 3.78 1aijM1 GLY 40 HA3 -0.16 -0.05 0.19 -0.51 4.01 3.48 1aijM1 TRP 41 H 0.13 0.41 -0.51 -0.55 7.97 7.46 1aijM1 TRP 41 HA 0.14 0.04 0.60 -0.75 4.62 4.64 1aijM1 TRP 41 HB2 0.13 0.14 0.12 -0.04 3.23 3.59 1aijM1 TRP 41 HB3 0.18 -0.07 0.06 -0.04 3.23 3.36 1aijM1 TRP 41 HD1 0.02 -0.03 0.10 -0.04 7.22 7.27 1aijM1 TRP 41 HE1 0.01 -0.11 -0.09 -0.04 10.20 9.97 1aijM1 TRP 41 HE3 0.11 0.01 -0.03 -0.04 7.59 7.65 1aijM1 TRP 41 HZ2 0.01 -0.06 -0.04 -0.04 7.44 7.31 1aijM1 TRP 41 HZ3 0.04 0.16 -0.36 -0.04 7.13 6.93 1aijM1 TRP 41 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 1aijM1 PHE 42 H 0.40 0.45 -0.09 -0.55 8.34 8.55 1aijM1 PHE 42 HA 0.21 0.20 0.90 -0.75 4.62 5.17 1aijM1 PHE 42 HB2 0.33 -0.06 -0.00 -0.04 3.15 3.38 1aijM1 PHE 42 HB3 0.15 0.01 0.11 -0.04 3.06 3.29 1aijM1 PHE 42 HD2 -0.01 0.04 0.00 -0.04 7.28 7.27 1aijM1 PHE 42 HE2 -0.16 -0.03 0.02 -0.04 7.38 7.17 1aijM1 PHE 42 HZ -0.10 -0.04 0.01 -0.04 7.32 7.15 1aijM1 GLY 43 H 0.17 0.64 0.12 -0.55 8.43 8.82 1aijM1 GLY 43 HA2 -0.06 0.13 0.67 -0.51 4.01 4.23 1aijM1 GLY 43 HA3 0.03 -0.06 0.31 -0.51 4.01 3.77 1aijM1 ASN 44 H -0.00 0.09 0.11 -0.55 8.53 8.19 1aijM1 ASN 44 HA -0.01 0.10 0.43 -0.75 4.76 4.53 1aijM1 ASN 44 HB2 -0.03 0.04 0.12 -0.04 2.88 2.97 1aijM1 ASN 44 HB3 -0.05 -0.10 0.07 -0.04 2.79 2.66 1aijM1 ASN 44 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1aijM1 ASN 44 HD22 -0.03 0.04 0.03 -0.04 7.74 7.74 1aijM1 ALA 45 H -0.01 0.13 0.20 -0.55 8.40 8.18 1aijM1 ALA 45 HA -0.02 0.13 0.62 -0.75 4.34 4.32 1aijM1 ALA 45 HB3 0.07 -0.02 0.02 -0.04 1.41 1.44 1aijM1 GLN 46 H -0.19 -0.01 -0.05 -0.55 8.47 7.68 1aijM1 GLN 46 HA -1.10 0.06 0.46 -0.75 4.36 3.02 1aijM1 GLN 46 HB2 -0.54 -0.09 0.11 -0.04 2.15 1.58 1aijM1 GLN 46 HB3 -0.27 -0.02 0.07 -0.04 2.02 1.76 1aijM1 GLN 46 HG2 -0.37 0.23 -0.29 -0.04 2.40 1.94 1aijM1 GLN 46 HG3 -1.03 -0.03 0.01 -0.04 2.39 1.30 1aijM1 GLN 46 HE21 -0.04 0.41 0.17 -0.04 6.97 7.47 1aijM1 GLN 46 HE22 -0.11 0.57 0.03 -0.04 7.69 8.14 1aijM1 LEU 47 H -0.41 0.44 0.25 -0.55 8.37 8.10 1aijM1 LEU 47 HA -0.11 0.10 0.85 -0.75 4.35 4.43 1aijM1 LEU 47 HB2 -0.10 0.41 0.15 -0.04 1.64 2.06 1aijM1 LEU 47 HB3 -0.06 -0.10 0.01 -0.04 1.64 1.45 1aijM1 LEU 47 HG -0.03 -0.04 0.02 -0.04 1.64 1.55 1aijM1 LEU 47 HD13 -0.05 0.04 -0.14 -0.04 0.93 0.73 1aijM1 LEU 47 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1aijM1 GLY 48 H -0.06 0.09 0.06 -0.55 8.43 7.98 1aijM1 GLY 48 HA2 -0.03 0.02 0.16 -0.51 4.01 3.66 1aijM1 GLY 48 HA3 -0.04 0.01 0.47 -0.51 4.01 3.95 1aijM1 PRO 49 HA -0.01 0.17 0.27 -0.51 4.44 4.36 1aijM1 PRO 49 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.16 1aijM1 PRO 49 HB3 -0.01 0.07 -0.36 -0.04 2.02 1.68 1aijM1 PRO 49 HG2 -0.00 -0.02 -0.05 -0.04 2.03 1.91 1aijM1 PRO 49 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 1aijM1 PRO 49 HD2 -0.02 0.16 0.46 -0.04 3.68 4.24 1aijM1 PRO 49 HD3 -0.01 0.01 -0.06 -0.04 3.65 3.55 1aijM1 ILE 50 H 0.00 0.17 0.18 -0.55 8.25 8.05 1aijM1 ILE 50 HA 0.03 0.17 0.82 -0.75 4.18 4.44 1aijM1 ILE 50 HB 0.03 -0.01 -0.08 -0.04 1.89 1.79 1aijM1 ILE 50 HG12 0.06 0.17 0.00 -0.04 1.49 1.69 1aijM1 ILE 50 HG13 0.06 -0.01 0.13 -0.04 1.21 1.35 1aijM1 ILE 50 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.85 1aijM1 ILE 50 HD13 0.11 -0.01 -0.01 -0.04 0.88 0.94 1aijM1 TYR 51 H 0.11 0.14 0.17 -0.55 8.29 8.16 1aijM1 TYR 51 HA -0.04 0.29 0.81 -0.75 4.56 4.87 1aijM1 TYR 51 HB2 -0.07 0.06 0.03 -0.04 3.06 3.04 1aijM1 TYR 51 HB3 -0.10 -0.06 0.12 -0.04 2.98 2.90 1aijM1 TYR 51 HD2 -0.08 -0.03 -0.18 -0.04 7.15 6.82 1aijM1 TYR 51 HE2 -0.06 -0.07 0.00 -0.04 6.85 6.69 1aijM1 LEU 52 H -0.49 0.75 0.16 -0.55 8.37 8.25 1aijM1 LEU 52 HA -0.00 0.07 0.89 -0.75 4.35 4.56 1aijM1 LEU 52 HB2 -0.11 0.09 0.11 -0.04 1.64 1.69 1aijM1 LEU 52 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.60 1aijM1 LEU 52 HG -0.01 -0.03 -0.66 -0.04 1.64 0.90 1aijM1 LEU 52 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.79 1aijM1 LEU 52 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 1aijM1 GLY 53 H 0.10 0.07 -0.01 -0.55 8.43 8.04 1aijM1 GLY 53 HA2 -0.12 0.24 0.70 -0.51 4.01 4.32 1aijM1 GLY 53 HA3 0.13 0.00 0.37 -0.51 4.01 4.00 1aijM1 SER 54 H 0.02 0.20 0.16 -0.55 8.46 8.29 1aijM1 SER 54 HA 0.01 0.12 0.35 -0.75 4.49 4.21 1aijM1 SER 54 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 1aijM1 SER 54 HB3 0.02 0.06 0.08 -0.04 3.93 4.05 1aijM1 LEU 55 H 0.04 0.06 -0.22 -0.55 8.37 7.72 1aijM1 LEU 55 HA 0.06 0.09 0.38 -0.75 4.35 4.14 1aijM1 LEU 55 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1aijM1 LEU 55 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 1aijM1 LEU 55 HG 0.03 0.14 0.01 -0.04 1.64 1.77 1aijM1 LEU 55 HD13 0.08 0.00 0.06 -0.04 0.93 1.03 1aijM1 LEU 55 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1aijM1 GLY 56 H 0.03 0.05 -0.19 -0.55 8.43 7.77 1aijM1 GLY 56 HA2 0.04 0.05 0.41 -0.51 4.01 4.00 1aijM1 GLY 56 HA3 0.04 0.08 0.30 -0.51 4.01 3.91 1aijM1 VAL 57 H 0.05 0.47 -0.29 -0.55 8.24 7.92 1aijM1 VAL 57 HA 0.08 0.03 0.36 -0.75 4.13 3.85 1aijM1 VAL 57 HB 0.03 0.10 0.11 -0.04 2.12 2.32 1aijM1 VAL 57 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1aijM1 VAL 57 HG23 0.00 0.04 -0.10 -0.04 0.95 0.84 1aijM1 LEU 58 H 0.09 0.57 -0.05 -0.55 8.37 8.43 1aijM1 LEU 58 HA 0.17 -0.00 0.42 -0.75 4.35 4.19 1aijM1 LEU 58 HB2 0.10 0.02 0.12 -0.04 1.64 1.83 1aijM1 LEU 58 HB3 0.11 0.07 0.19 -0.04 1.64 1.98 1aijM1 LEU 58 HG 0.15 0.01 -0.18 -0.04 1.64 1.58 1aijM1 LEU 58 HD13 0.20 -0.02 0.03 -0.04 0.93 1.10 1aijM1 LEU 58 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1aijM1 SER 59 H 0.16 0.60 -0.09 -0.55 8.46 8.59 1aijM1 SER 59 HA 0.16 -0.01 0.35 -0.75 4.49 4.24 1aijM1 SER 59 HB2 0.27 0.02 0.06 -0.04 3.95 4.26 1aijM1 SER 59 HB3 0.42 0.08 0.15 -0.04 3.93 4.53 1aijM1 LEU 60 H 0.19 0.57 -0.13 -0.55 8.37 8.46 1aijM1 LEU 60 HA 0.07 -0.01 0.36 -0.75 4.35 4.01 1aijM1 LEU 60 HB2 0.14 0.20 0.18 -0.04 1.64 2.12 1aijM1 LEU 60 HB3 0.10 -0.00 -0.02 -0.04 1.64 1.68 1aijM1 LEU 60 HG 0.11 -0.02 0.03 -0.04 1.64 1.71 1aijM1 LEU 60 HD13 0.08 -0.00 -0.02 -0.04 0.93 0.94 1aijM1 LEU 60 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1aijM1 PHE 61 H 0.24 0.61 -0.09 -0.55 8.34 8.54 1aijM1 PHE 61 HA -0.02 -0.00 0.42 -0.75 4.62 4.26 1aijM1 PHE 61 HB2 0.02 0.05 0.13 -0.04 3.15 3.30 1aijM1 PHE 61 HB3 0.04 0.05 0.22 -0.04 3.06 3.33 1aijM1 PHE 61 HD2 0.02 0.00 -0.01 -0.04 7.28 7.26 1aijM1 PHE 61 HE2 0.03 0.00 -0.03 -0.04 7.38 7.34 1aijM1 PHE 61 HZ 0.00 0.00 -0.03 -0.04 7.32 7.26 1aijM1 SER 62 H 0.15 0.65 0.07 -0.55 8.46 8.79 1aijM1 SER 62 HA -0.31 -0.03 0.45 -0.75 4.49 3.84 1aijM1 SER 62 HB2 0.08 0.05 0.12 -0.04 3.95 4.17 1aijM1 SER 62 HB3 0.17 0.09 0.19 -0.04 3.93 4.33 1aijM1 GLY 63 H 0.01 0.64 -0.15 -0.55 8.43 8.38 1aijM1 GLY 63 HA2 0.10 -0.01 0.39 -0.51 4.01 3.98 1aijM1 GLY 63 HA3 0.01 0.09 0.32 -0.51 4.01 3.91 1aijM1 LEU 64 H -0.06 0.69 -0.05 -0.55 8.37 8.40 1aijM1 LEU 64 HA 0.01 -0.00 0.48 -0.75 4.35 4.08 1aijM1 LEU 64 HB2 -0.13 0.15 0.22 -0.04 1.64 1.83 1aijM1 LEU 64 HB3 -0.06 -0.08 0.05 -0.04 1.64 1.51 1aijM1 LEU 64 HG -0.02 0.23 0.11 -0.04 1.64 1.91 1aijM1 LEU 64 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 1aijM1 LEU 64 HD23 -0.10 -0.03 0.01 -0.04 0.89 0.73 1aijM1 MET 65 H -0.41 0.64 -0.09 -0.55 8.47 8.06 1aijM1 MET 65 HA -0.26 -0.02 0.43 -0.75 4.52 3.91 1aijM1 MET 65 HB2 -1.27 0.13 0.22 -0.04 2.15 1.19 1aijM1 MET 65 HB3 -2.06 -0.06 0.04 -0.04 2.03 -0.08 1aijM1 MET 65 HG2 -1.40 0.22 0.02 -0.04 2.63 1.43 1aijM1 MET 65 HG3 -1.30 -0.05 -0.02 -0.04 2.56 1.15 1aijM1 MET 65 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 1aijM1 TRP 66 H 0.07 0.64 -0.12 -0.55 7.97 8.02 1aijM1 TRP 66 HA 0.04 -0.02 0.44 -0.75 4.62 4.32 1aijM1 TRP 66 HB2 0.02 -0.02 0.00 -0.04 3.23 3.20 1aijM1 TRP 66 HB3 -0.05 0.19 0.22 -0.04 3.23 3.54 1aijM1 TRP 66 HD1 -0.22 0.16 0.10 -0.04 7.22 7.21 1aijM1 TRP 66 HE1 -0.98 0.02 -0.09 -0.04 10.20 9.11 1aijM1 TRP 66 HE3 -0.03 0.09 0.03 -0.04 7.59 7.64 1aijM1 TRP 66 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 1aijM1 TRP 66 HZ3 -0.04 -0.02 -0.03 -0.04 7.13 7.01 1aijM1 TRP 66 HH2 -0.03 -0.01 -0.04 -0.04 7.19 7.08 1aijM1 PHE 67 H 0.24 0.58 -0.11 -0.55 8.34 8.49 1aijM1 PHE 67 HA -0.58 -0.02 0.39 -0.75 4.62 3.65 1aijM1 PHE 67 HB2 -0.07 0.03 0.15 -0.04 3.15 3.22 1aijM1 PHE 67 HB3 -0.04 0.17 0.20 -0.04 3.06 3.35 1aijM1 PHE 67 HD2 -0.09 0.03 -0.08 -0.04 7.28 7.10 1aijM1 PHE 67 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1aijM1 PHE 67 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.30 1aijM1 PHE 68 H 0.17 0.56 -0.18 -0.55 8.34 8.34 1aijM1 PHE 68 HA -0.02 -0.03 0.44 -0.75 4.62 4.26 1aijM1 PHE 68 HB2 -0.00 0.03 0.08 -0.04 3.15 3.21 1aijM1 PHE 68 HB3 -0.10 0.11 0.20 -0.04 3.06 3.23 1aijM1 PHE 68 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 1aijM1 PHE 68 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 1aijM1 PHE 68 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 1aijM1 THR 69 H -0.00 0.72 0.03 -0.55 8.28 8.48 1aijM1 THR 69 HA -0.17 -0.03 0.44 -0.75 4.39 3.89 1aijM1 THR 69 HB -0.04 0.08 0.16 -0.04 4.32 4.47 1aijM1 THR 69 HG23 0.04 -0.03 0.02 -0.04 1.22 1.20 1aijM1 ILE 70 H -0.40 0.52 -0.12 -0.55 8.25 7.70 1aijM1 ILE 70 HA -0.21 -0.00 0.40 -0.75 4.18 3.62 1aijM1 ILE 70 HB -0.81 0.12 0.15 -0.04 1.89 1.31 1aijM1 ILE 70 HG12 -0.49 -0.05 0.04 -0.04 1.49 0.95 1aijM1 ILE 70 HG13 -0.72 0.09 0.11 -0.04 1.21 0.65 1aijM1 ILE 70 HG23 -0.93 -0.02 -0.09 -0.04 0.93 -0.15 1aijM1 ILE 70 HD13 -1.48 -0.02 -0.06 -0.04 0.88 -0.72 1aijM1 GLY 71 H -0.46 0.61 -0.11 -0.55 8.43 7.92 1aijM1 GLY 71 HA2 -0.29 -0.02 0.29 -0.51 4.01 3.48 1aijM1 GLY 71 HA3 -0.22 0.09 0.34 -0.51 4.01 3.71 1aijM1 ILE 72 H -0.28 0.71 -0.08 -0.55 8.25 8.05 1aijM1 ILE 72 HA 0.18 -0.01 0.39 -0.75 4.18 3.98 1aijM1 ILE 72 HB -0.75 0.15 0.14 -0.04 1.89 1.39 1aijM1 ILE 72 HG12 0.29 -0.04 0.01 -0.04 1.49 1.71 1aijM1 ILE 72 HG13 0.15 -0.02 0.05 -0.04 1.21 1.35 1aijM1 ILE 72 HG23 -0.09 0.05 0.03 -0.04 0.93 0.88 1aijM1 ILE 72 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1aijM1 TRP 73 H 0.17 0.48 -0.18 -0.55 7.97 7.90 1aijM1 TRP 73 HA 0.06 -0.03 0.36 -0.75 4.62 4.26 1aijM1 TRP 73 HB2 0.04 0.00 0.13 -0.04 3.23 3.36 1aijM1 TRP 73 HB3 0.09 0.16 0.16 -0.04 3.23 3.60 1aijM1 TRP 73 HD1 0.37 -0.01 -0.27 -0.04 7.22 7.28 1aijM1 TRP 73 HE1 0.14 0.45 0.13 -0.04 10.20 10.88 1aijM1 TRP 73 HE3 0.01 -0.03 0.04 -0.04 7.59 7.57 1aijM1 TRP 73 HZ2 0.12 0.04 0.11 -0.04 7.44 7.67 1aijM1 TRP 73 HZ3 -0.05 -0.09 0.07 -0.04 7.13 7.02 1aijM1 TRP 73 HH2 0.16 0.01 0.10 -0.04 7.19 7.42 1aijM1 PHE 74 H 0.26 0.60 -0.14 -0.55 8.34 8.50 1aijM1 PHE 74 HA -0.71 -0.02 0.38 -0.75 4.62 3.51 1aijM1 PHE 74 HB2 -0.08 0.16 0.16 -0.04 3.15 3.35 1aijM1 PHE 74 HB3 -0.42 -0.04 -0.02 -0.04 3.06 2.55 1aijM1 PHE 74 HD2 0.03 -0.05 -0.06 -0.04 7.28 7.16 1aijM1 PHE 74 HE2 0.13 -0.04 -0.07 -0.04 7.38 7.37 1aijM1 PHE 74 HZ 0.08 -0.02 -0.14 -0.04 7.32 7.21 1aijM1 TRP 75 H 0.09 0.63 -0.11 -0.55 7.97 8.03 1aijM1 TRP 75 HA -0.23 -0.03 0.29 -0.75 4.62 3.90 1aijM1 TRP 75 HB2 -0.12 0.15 0.18 -0.04 3.23 3.40 1aijM1 TRP 75 HB3 -0.19 -0.06 -0.03 -0.04 3.23 2.91 1aijM1 TRP 75 HD1 -0.12 0.16 -0.12 -0.04 7.22 7.09 1aijM1 TRP 75 HE1 -0.48 -0.02 -0.05 -0.04 10.20 9.61 1aijM1 TRP 75 HE3 -0.01 -0.12 -0.16 -0.04 7.59 7.27 1aijM1 TRP 75 HZ2 -0.55 -0.00 -0.05 -0.04 7.44 6.80 1aijM1 TRP 75 HZ3 -0.02 0.01 -0.43 -0.04 7.13 6.66 1aijM1 TRP 75 HH2 -0.16 -0.04 -0.03 -0.04 7.19 6.91 1aijM1 TYR 76 H -0.49 0.62 -0.14 -0.55 8.29 7.73 1aijM1 TYR 76 HA -1.86 -0.03 0.47 -0.75 4.56 2.39 1aijM1 TYR 76 HB2 -0.38 -0.02 0.11 -0.04 3.06 2.72 1aijM1 TYR 76 HB3 -0.67 0.17 0.23 -0.04 2.98 2.68 1aijM1 TYR 76 HD2 -0.62 0.02 0.01 -0.04 7.15 6.53 1aijM1 TYR 76 HE2 -0.03 -0.00 -0.00 -0.04 6.85 6.77 1aijM1 GLN 77 H -0.89 0.73 0.03 -0.55 8.47 7.80 1aijM1 GLN 77 HA -0.83 -0.01 0.40 -0.75 4.36 3.17 1aijM1 GLN 77 HB2 -1.05 0.12 0.14 -0.04 2.15 1.31 1aijM1 GLN 77 HB3 -0.37 -0.06 0.08 -0.04 2.02 1.64 1aijM1 GLN 77 HG2 -0.95 -0.05 0.09 -0.04 2.40 1.44 1aijM1 GLN 77 HG3 -1.55 0.21 0.05 -0.04 2.39 1.06 1aijM1 GLN 77 HE21 0.32 0.03 0.12 -0.04 6.97 7.41 1aijM1 GLN 77 HE22 0.15 -0.02 0.08 -0.04 7.69 7.86 1aijM1 ALA 78 H -0.77 0.38 -0.52 -0.55 8.40 6.93 1aijM1 ALA 78 HA -0.15 0.11 0.62 -0.75 4.34 4.16 1aijM1 ALA 78 HB3 -0.30 -0.00 -0.01 -0.04 1.41 1.05 1aijM1 GLY 79 H -0.61 0.65 -0.34 -0.55 8.43 7.59 1aijM1 GLY 79 HA2 -0.36 0.06 0.36 -0.51 4.01 3.56 1aijM1 GLY 79 HA3 -0.14 -0.01 0.38 -0.51 4.01 3.73 1aijM1 TRP 80 H -0.55 0.58 -0.18 -0.55 7.97 7.28 1aijM1 TRP 80 HA 0.46 0.02 0.18 -0.75 4.62 4.52 1aijM1 TRP 80 HB2 0.06 0.14 0.04 -0.04 3.23 3.43 1aijM1 TRP 80 HB3 0.04 -0.07 0.15 -0.04 3.23 3.31 1aijM1 TRP 80 HD1 0.04 0.07 -0.26 -0.04 7.22 7.03 1aijM1 TRP 80 HE1 0.18 -0.01 -0.04 -0.04 10.20 10.29 1aijM1 TRP 80 HE3 -0.01 -0.01 -0.06 -0.04 7.59 7.46 1aijM1 TRP 80 HZ2 0.19 -0.02 -0.02 -0.04 7.44 7.55 1aijM1 TRP 80 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 1aijM1 TRP 80 HH2 0.07 -0.02 -0.02 -0.04 7.19 7.18 1aijM1 ASN 81 H 0.13 0.53 -0.50 -0.55 8.53 8.14 1aijM1 ASN 81 HA 0.23 0.17 0.68 -0.75 4.76 5.09 1aijM1 ASN 81 HB2 0.10 0.14 0.04 -0.04 2.88 3.12 1aijM1 ASN 81 HB3 0.06 0.13 0.20 -0.04 2.79 3.14 1aijM1 ASN 81 HD21 0.04 -0.03 0.01 -0.04 7.03 7.02 1aijM1 ASN 81 HD22 0.05 0.10 0.03 -0.04 7.74 7.87 1aijM1 PRO 82 HA 0.26 0.06 0.32 -0.51 4.44 4.57 1aijM1 PRO 82 HB2 0.17 -0.01 0.11 -0.04 2.28 2.51 1aijM1 PRO 82 HB3 0.27 0.04 0.09 -0.04 2.02 2.38 1aijM1 PRO 82 HG2 0.17 0.04 0.11 -0.04 2.03 2.31 1aijM1 PRO 82 HG3 0.40 0.07 0.08 -0.04 2.03 2.54 1aijM1 PRO 82 HD2 0.18 0.05 0.25 -0.04 3.68 4.12 1aijM1 PRO 82 HD3 0.31 0.50 0.41 -0.04 3.65 4.83 1aijM1 ALA 83 H 0.10 0.15 -0.18 -0.55 8.40 7.92 1aijM1 ALA 83 HA 0.05 0.08 0.35 -0.75 4.34 4.07 1aijM1 ALA 83 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1aijM1 VAL 84 H 0.05 0.23 -0.15 -0.55 8.24 7.82 1aijM1 VAL 84 HA -0.04 0.03 0.46 -0.75 4.13 3.83 1aijM1 VAL 84 HB 0.02 0.25 0.22 -0.04 2.12 2.57 1aijM1 VAL 84 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 1aijM1 VAL 84 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.91 1aijM1 PHE 85 H 0.07 0.47 -0.15 -0.55 8.34 8.18 1aijM1 PHE 85 HA 0.03 0.04 0.28 -0.75 4.62 4.22 1aijM1 PHE 85 HB2 -0.88 0.02 -0.07 -0.04 3.15 2.17 1aijM1 PHE 85 HB3 -0.47 0.13 0.08 -0.04 3.06 2.76 1aijM1 PHE 85 HD2 -0.73 0.03 -0.23 -0.04 7.28 6.32 1aijM1 PHE 85 HE2 -0.34 -0.02 -0.09 -0.04 7.38 6.89 1aijM1 PHE 85 HZ -0.13 -0.01 -0.04 -0.04 7.32 7.10 1aijM1 LEU 86 H 0.06 0.46 -0.17 -0.55 8.37 8.18 1aijM1 LEU 86 HA -0.14 0.04 0.52 -0.75 4.35 4.02 1aijM1 LEU 86 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1aijM1 LEU 86 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 1aijM1 LEU 86 HG 0.18 0.15 0.06 -0.04 1.64 1.99 1aijM1 LEU 86 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1aijM1 LEU 86 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 1aijM1 ARG 87 H -0.10 0.48 -0.05 -0.55 8.46 8.24 1aijM1 ARG 87 HA -0.15 0.07 0.56 -0.75 4.34 4.07 1aijM1 ARG 87 HB2 -0.14 -0.05 0.10 -0.04 1.90 1.77 1aijM1 ARG 87 HB3 -0.09 -0.01 0.13 -0.04 1.80 1.78 1aijM1 ARG 87 HG2 -0.09 0.05 0.12 -0.04 1.67 1.71 1aijM1 ARG 87 HG3 -0.18 0.08 0.05 -0.04 1.67 1.57 1aijM1 ARG 87 HD2 -0.14 -0.03 -0.02 -0.04 3.22 2.99 1aijM1 ARG 87 HD3 -0.09 -0.04 -0.01 -0.04 3.22 3.04 1aijM1 ASP 88 H -0.30 0.57 -0.17 -0.55 8.40 7.96 1aijM1 ASP 88 HA -0.24 0.16 0.84 -0.75 4.63 4.63 1aijM1 ASP 88 HB2 -0.83 0.16 0.05 -0.04 2.71 2.04 1aijM1 ASP 88 HB3 -0.87 -0.10 0.13 -0.04 2.70 1.81 1aijM1 LEU 89 H -0.45 0.33 -0.35 -0.55 8.37 7.36 1aijM1 LEU 89 HA -0.44 0.06 0.28 -0.75 4.35 3.50 1aijM1 LEU 89 HB2 -0.46 0.21 0.19 -0.04 1.64 1.54 1aijM1 LEU 89 HB3 -0.48 -0.05 0.13 -0.04 1.64 1.20 1aijM1 LEU 89 HG 0.11 -0.06 -0.16 -0.04 1.64 1.49 1aijM1 LEU 89 HD13 -0.31 -0.01 0.02 -0.04 0.93 0.59 1aijM1 LEU 89 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 1aijM1 PHE 90 H -0.44 0.18 -0.18 -0.55 8.34 7.35 1aijM1 PHE 90 HA -0.44 0.04 0.45 -0.75 4.62 3.91 1aijM1 PHE 90 HB2 -1.15 0.08 0.06 -0.04 3.15 2.09 1aijM1 PHE 90 HB3 -1.89 -0.08 0.13 -0.04 3.06 1.18 1aijM1 PHE 90 HD2 -0.32 -0.00 -0.11 -0.04 7.28 6.81 1aijM1 PHE 90 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.27 1aijM1 PHE 90 HZ -0.05 0.01 -0.00 -0.04 7.32 7.24 1aijM1 PHE 91 H -0.26 0.42 -0.39 -0.55 8.34 7.56 1aijM1 PHE 91 HA -0.06 0.01 0.66 -0.75 4.62 4.47 1aijM1 PHE 91 HB2 -0.52 0.16 0.11 -0.04 3.15 2.85 1aijM1 PHE 91 HB3 -0.18 -0.02 0.06 -0.04 3.06 2.88 1aijM1 PHE 91 HD2 -0.14 -0.03 0.01 -0.04 7.28 7.09 1aijM1 PHE 91 HE2 0.02 0.04 0.02 -0.04 7.38 7.41 1aijM1 PHE 91 HZ 0.14 -0.01 -0.00 -0.04 7.32 7.41 1aijM1 PHE 92 H -0.70 0.29 -0.04 -0.55 8.34 7.34 1aijM1 PHE 92 HA -0.29 0.07 0.44 -0.75 4.62 4.09 1aijM1 PHE 92 HB2 -1.97 0.03 0.04 -0.04 3.15 1.21 1aijM1 PHE 92 HB3 -1.19 -0.06 0.06 -0.04 3.06 1.83 1aijM1 PHE 92 HD2 -0.55 -0.00 -0.01 -0.04 7.28 6.68 1aijM1 PHE 92 HE2 -0.56 0.07 -0.16 -0.04 7.38 6.69 1aijM1 PHE 92 HZ -0.32 -0.01 -0.28 -0.04 7.32 6.67 1aijM1 SER 93 H 0.14 0.20 0.14 -0.55 8.46 8.39 1aijM1 SER 93 HA 0.36 0.25 0.72 -0.75 4.49 5.07 1aijM1 SER 93 HB2 0.15 0.09 -0.44 -0.04 3.95 3.71 1aijM1 SER 93 HB3 0.22 -0.02 -0.07 -0.04 3.93 4.02 1aijM1 LEU 94 H 0.52 0.63 0.24 -0.55 8.37 9.22 1aijM1 LEU 94 HA -0.07 0.11 0.84 -0.75 4.35 4.47 1aijM1 LEU 94 HB2 0.39 0.04 0.20 -0.04 1.64 2.23 1aijM1 LEU 94 HB3 0.46 -0.05 0.14 -0.04 1.64 2.15 1aijM1 LEU 94 HG -0.01 0.02 -0.00 -0.04 1.64 1.61 1aijM1 LEU 94 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.73 1aijM1 LEU 94 HD23 -0.52 0.00 -0.04 -0.04 0.89 0.29 1aijM1 GLU 95 H -0.04 0.17 0.09 -0.55 8.60 8.28 1aijM1 GLU 95 HA -0.03 0.17 0.68 -0.75 4.29 4.35 1aijM1 GLU 95 HB2 0.01 -0.05 0.06 -0.04 2.09 2.06 1aijM1 GLU 95 HB3 -0.05 0.15 -0.03 -0.04 1.99 2.02 1aijM1 GLU 95 HG2 0.16 -0.06 -0.29 -0.04 2.34 2.10 1aijM1 GLU 95 HG3 0.11 -0.01 -0.06 -0.04 2.34 2.35 1aijM1 PRO 96 HA -1.24 0.01 0.39 -0.51 4.44 3.09 1aijM1 PRO 96 HB2 -0.48 0.05 -0.20 -0.04 2.28 1.62 1aijM1 PRO 96 HB3 -1.37 0.10 -0.06 -0.04 2.02 0.65 1aijM1 PRO 96 HG2 -0.45 0.31 -0.16 -0.04 2.03 1.69 1aijM1 PRO 96 HG3 -1.35 0.05 -0.25 -0.04 2.03 0.45 1aijM1 PRO 96 HD2 -0.25 0.09 0.07 -0.04 3.68 3.55 1aijM1 PRO 96 HD3 -0.32 0.05 0.13 -0.04 3.65 3.47 1aijM1 PRO 97 HA -0.10 0.11 0.57 -0.51 4.44 4.51 1aijM1 PRO 97 HB2 0.14 0.04 -0.02 -0.04 2.28 2.40 1aijM1 PRO 97 HB3 -0.18 -0.02 0.10 -0.04 2.02 1.89 1aijM1 PRO 97 HG2 0.01 0.11 0.02 -0.04 2.03 2.12 1aijM1 PRO 97 HG3 -0.10 -0.10 -0.00 -0.04 2.03 1.79 1aijM1 PRO 97 HD2 -0.25 0.11 0.09 -0.04 3.68 3.60 1aijM1 PRO 97 HD3 -0.16 0.13 0.17 -0.04 3.65 3.75 1aijM1 ALA 98 H 0.25 0.09 0.13 -0.55 8.40 8.32 1aijM1 ALA 98 HA 0.06 0.18 0.42 -0.75 4.34 4.25 1aijM1 ALA 98 HB3 0.13 -0.00 0.10 -0.04 1.41 1.60 1aijM1 PRO 99 HA -0.00 0.05 0.31 -0.51 4.44 4.30 1aijM1 PRO 99 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.28 1aijM1 PRO 99 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 1aijM1 PRO 99 HG2 -0.01 0.06 0.08 -0.04 2.03 2.11 1aijM1 PRO 99 HG3 -0.01 0.10 0.07 -0.04 2.03 2.16 1aijM1 PRO 99 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1aijM1 PRO 99 HD3 0.02 0.18 0.24 -0.04 3.65 4.04 1aijM1 GLU 100 H -0.08 0.09 -0.18 -0.55 8.60 7.88 1aijM1 GLU 100 HA -0.11 0.08 0.33 -0.75 4.29 3.84 1aijM1 GLU 100 HB2 -0.25 0.02 0.03 -0.04 2.09 1.85 1aijM1 GLU 100 HB3 -0.15 -0.00 0.08 -0.04 1.99 1.88 1aijM1 GLU 100 HG2 -0.20 -0.07 -0.07 -0.04 2.34 1.96 1aijM1 GLU 100 HG3 -0.77 0.06 -0.17 -0.04 2.34 1.42 1aijM1 TYR 101 H 0.01 0.48 -0.41 -0.55 8.29 7.82 1aijM1 TYR 101 HA 0.00 0.04 0.53 -0.75 4.56 4.37 1aijM1 TYR 101 HB2 0.03 0.21 -0.03 -0.04 3.06 3.24 1aijM1 TYR 101 HB3 0.05 -0.06 -0.01 -0.04 2.98 2.92 1aijM1 TYR 101 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 1aijM1 TYR 101 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 1aijM1 GLY 102 H 0.00 0.59 -0.12 -0.55 8.43 8.35 1aijM1 GLY 102 HA2 -0.09 0.18 0.50 -0.51 4.01 4.09 1aijM1 GLY 102 HA3 -0.07 -0.05 0.54 -0.51 4.01 3.91 1aijM1 LEU 103 H -0.16 0.12 0.25 -0.55 8.37 8.03 1aijM1 LEU 103 HA -0.99 0.12 0.77 -0.75 4.35 3.49 1aijM1 LEU 103 HB2 -0.25 -0.02 0.06 -0.04 1.64 1.39 1aijM1 LEU 103 HB3 -0.42 -0.05 0.12 -0.04 1.64 1.26 1aijM1 LEU 103 HG -0.43 0.16 -0.55 -0.04 1.64 0.78 1aijM1 LEU 103 HD13 -0.27 0.03 -0.00 -0.04 0.93 0.65 1aijM1 LEU 103 HD23 -1.36 0.01 -0.38 -0.04 0.89 -0.89 1aijM1 SER 104 H 0.01 0.63 0.03 -0.55 8.46 8.59 1aijM1 SER 104 HA -0.11 0.10 0.57 -0.75 4.49 4.30 1aijM1 SER 104 HB2 0.08 -0.11 0.15 -0.04 3.95 4.02 1aijM1 SER 104 HB3 0.04 0.05 0.14 -0.04 3.93 4.12 1aijM1 PHE 105 H 0.14 0.15 0.15 -0.55 8.34 8.22 1aijM1 PHE 105 HA 0.05 0.21 0.75 -0.75 4.62 4.88 1aijM1 PHE 105 HB2 0.03 -0.01 0.12 -0.04 3.15 3.25 1aijM1 PHE 105 HB3 -0.01 -0.01 0.19 -0.04 3.06 3.19 1aijM1 PHE 105 HD2 0.00 -0.04 0.02 -0.04 7.28 7.23 1aijM1 PHE 105 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 1aijM1 PHE 105 HZ 0.29 -0.00 -0.02 -0.04 7.32 7.55 1aijM1 ALA 106 H 0.10 0.13 -0.40 -0.55 8.40 7.68 1aijM1 ALA 106 HA 0.08 0.16 0.54 -0.75 4.34 4.36 1aijM1 ALA 106 HB3 0.12 0.00 0.05 -0.04 1.41 1.55 1aijM1 ALA 107 H -0.08 0.09 -0.56 -0.55 8.40 7.30 1aijM1 ALA 107 HA -0.74 0.10 0.40 -0.75 4.34 3.35 1aijM1 ALA 107 HB3 -0.45 0.07 -0.01 -0.04 1.41 0.98 1aijM1 PRO 108 HA -0.02 0.07 0.49 -0.51 4.44 4.47 1aijM1 PRO 108 HB2 -0.01 -0.09 0.03 -0.04 2.28 2.17 1aijM1 PRO 108 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1aijM1 PRO 108 HG2 0.09 0.05 0.10 -0.04 2.03 2.23 1aijM1 PRO 108 HG3 0.05 0.10 0.11 -0.04 2.03 2.25 1aijM1 PRO 108 HD2 -0.21 0.16 0.24 -0.04 3.68 3.83 1aijM1 PRO 108 HD3 -0.08 0.25 0.28 -0.04 3.65 4.06 1aijM1 LEU 109 H -0.01 0.20 0.15 -0.55 8.37 8.17 1aijM1 LEU 109 HA -0.05 -0.01 0.34 -0.75 4.35 3.89 1aijM1 LEU 109 HB2 0.01 -0.01 0.17 -0.04 1.64 1.77 1aijM1 LEU 109 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1aijM1 LEU 109 HG -0.00 0.05 0.07 -0.04 1.64 1.71 1aijM1 LEU 109 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1aijM1 LEU 109 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1aijM1 LYS 110 H 0.00 0.11 -0.14 -0.55 8.42 7.85 1aijM1 LYS 110 HA -0.19 0.12 0.43 -0.75 4.32 3.93 1aijM1 LYS 110 HB2 0.12 0.01 0.03 -0.04 1.87 1.98 1aijM1 LYS 110 HB3 0.36 0.07 0.12 -0.04 1.79 2.30 1aijM1 LYS 110 HG2 0.15 0.01 -0.03 -0.04 1.46 1.55 1aijM1 LYS 110 HG3 0.06 -0.06 0.04 -0.04 1.46 1.46 1aijM1 LYS 110 HD2 0.02 0.04 0.02 -0.04 1.69 1.74 1aijM1 LYS 110 HD3 -0.13 0.01 0.00 -0.04 1.68 1.52 1aijM1 LYS 110 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 1aijM1 LYS 110 HE3 0.16 0.02 0.01 -0.04 2.99 3.13 1aijM1 GLU 111 H -0.08 0.31 -0.65 -0.55 8.60 7.63 1aijM1 GLU 111 HA -0.07 0.25 0.89 -0.75 4.29 4.61 1aijM1 GLU 111 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.10 1aijM1 GLU 111 HB3 0.03 0.00 0.19 -0.04 1.99 2.18 1aijM1 GLU 111 HG2 0.08 0.10 -0.07 -0.04 2.34 2.41 1aijM1 GLU 111 HG3 0.07 -0.13 -0.42 -0.04 2.34 1.82 1aijM1 GLY 112 H -0.19 0.15 -0.23 -0.55 8.43 7.62 1aijM1 GLY 112 HA2 -0.09 0.20 0.05 -0.51 4.01 3.66 1aijM1 GLY 112 HA3 -0.16 0.17 0.81 -0.51 4.01 4.32 1aijM1 GLY 113 H -0.11 0.57 -0.33 -0.55 8.43 8.02 1aijM1 GLY 113 HA2 -0.02 0.07 0.27 -0.51 4.01 3.82 1aijM1 GLY 113 HA3 -0.05 0.08 0.10 -0.51 4.01 3.63 1aijM1 LEU 114 H -0.11 0.52 0.01 -0.55 8.37 8.25 1aijM1 LEU 114 HA -0.02 0.01 0.43 -0.75 4.35 4.01 1aijM1 LEU 114 HB2 -0.22 0.30 0.18 -0.04 1.64 1.86 1aijM1 LEU 114 HB3 -0.21 0.02 -0.03 -0.04 1.64 1.38 1aijM1 LEU 114 HG 0.01 0.05 0.02 -0.04 1.64 1.69 1aijM1 LEU 114 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 1aijM1 LEU 114 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1aijM1 TRP 115 H 0.09 0.15 -0.37 -0.55 7.97 7.29 1aijM1 TRP 115 HA 0.08 -0.01 0.30 -0.75 4.62 4.24 1aijM1 TRP 115 HB2 -0.11 0.09 -0.22 -0.04 3.23 2.95 1aijM1 TRP 115 HB3 -0.11 0.21 0.07 -0.04 3.23 3.35 1aijM1 TRP 115 HD1 -0.00 0.07 -0.34 -0.04 7.22 6.91 1aijM1 TRP 115 HE1 -0.52 0.30 0.09 -0.04 10.20 10.03 1aijM1 TRP 115 HE3 -0.27 0.02 -0.19 -0.04 7.59 7.11 1aijM1 TRP 115 HZ2 -0.27 0.07 0.02 -0.04 7.44 7.21 1aijM1 TRP 115 HZ3 -0.79 -0.02 -0.01 -0.04 7.13 6.26 1aijM1 TRP 115 HH2 -0.16 0.15 0.08 -0.04 7.19 7.22 1aijM1 LEU 116 H 0.19 0.51 -0.11 -0.55 8.37 8.42 1aijM1 LEU 116 HA -0.19 0.03 0.35 -0.75 4.35 3.78 1aijM1 LEU 116 HB2 0.02 0.15 0.20 -0.04 1.64 1.97 1aijM1 LEU 116 HB3 0.02 -0.06 0.03 -0.04 1.64 1.58 1aijM1 LEU 116 HG 0.08 0.11 0.02 -0.04 1.64 1.81 1aijM1 LEU 116 HD13 0.11 0.00 -0.02 -0.04 0.93 0.98 1aijM1 LEU 116 HD23 -0.62 0.00 -0.01 -0.04 0.89 0.23 1aijM1 ILE 117 H -0.05 0.52 -0.13 -0.55 8.25 8.04 1aijM1 ILE 117 HA -0.18 -0.02 0.43 -0.75 4.18 3.65 1aijM1 ILE 117 HB -0.01 0.12 0.19 -0.04 1.89 2.16 1aijM1 ILE 117 HG12 -0.18 -0.05 0.04 -0.04 1.49 1.27 1aijM1 ILE 117 HG13 -0.09 0.07 0.06 -0.04 1.21 1.20 1aijM1 ILE 117 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1aijM1 ILE 117 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 1aijM1 ALA 118 H -0.04 0.61 -0.09 -0.55 8.40 8.33 1aijM1 ALA 118 HA 0.27 -0.05 0.43 -0.75 4.34 4.23 1aijM1 ALA 118 HB3 -0.22 0.04 0.13 -0.04 1.41 1.32 1aijM1 SER 119 H -0.31 0.71 -0.07 -0.55 8.46 8.25 1aijM1 SER 119 HA 0.10 -0.04 0.38 -0.75 4.49 4.18 1aijM1 SER 119 HB2 -0.45 0.12 0.14 -0.04 3.95 3.73 1aijM1 SER 119 HB3 -0.30 -0.03 0.04 -0.04 3.93 3.60 1aijM1 PHE 120 H 0.07 0.58 -0.13 -0.55 8.34 8.30 1aijM1 PHE 120 HA 0.03 -0.01 0.46 -0.75 4.62 4.35 1aijM1 PHE 120 HB2 -0.19 0.04 0.13 -0.04 3.15 3.09 1aijM1 PHE 120 HB3 -0.35 0.19 0.23 -0.04 3.06 3.09 1aijM1 PHE 120 HD2 -0.49 0.04 -0.02 -0.04 7.28 6.77 1aijM1 PHE 120 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.27 1aijM1 PHE 120 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1aijM1 PHE 121 H 0.10 0.63 -0.03 -0.55 8.34 8.49 1aijM1 PHE 121 HA -0.09 -0.07 0.42 -0.75 4.62 4.13 1aijM1 PHE 121 HB2 0.19 0.18 0.21 -0.04 3.15 3.69 1aijM1 PHE 121 HB3 0.13 0.12 0.10 -0.04 3.06 3.37 1aijM1 PHE 121 HD2 0.10 -0.03 -0.07 -0.04 7.28 7.24 1aijM1 PHE 121 HE2 0.18 -0.03 -0.04 -0.04 7.38 7.45 1aijM1 PHE 121 HZ 0.13 -0.02 -0.02 -0.04 7.32 7.37 1aijM1 MET 122 H 0.11 0.65 -0.07 -0.55 8.47 8.62 1aijM1 MET 122 HA -0.44 -0.03 0.41 -0.75 4.52 3.70 1aijM1 MET 122 HB2 -1.32 0.03 0.08 -0.04 2.15 0.90 1aijM1 MET 122 HB3 0.02 0.13 0.09 -0.04 2.03 2.23 1aijM1 MET 122 HG2 -0.38 -0.04 -0.10 -0.04 2.63 2.07 1aijM1 MET 122 HG3 -1.31 -0.06 0.04 -0.04 2.56 1.19 1aijM1 MET 122 HE3 0.62 0.02 -0.05 -0.04 2.10 2.65 1aijM1 PHE 123 H 0.31 0.62 -0.20 -0.55 8.34 8.52 1aijM1 PHE 123 HA 0.54 -0.02 0.39 -0.75 4.62 4.78 1aijM1 PHE 123 HB2 0.01 0.13 0.14 -0.04 3.15 3.38 1aijM1 PHE 123 HB3 -0.06 0.11 0.25 -0.04 3.06 3.32 1aijM1 PHE 123 HD2 -0.63 0.02 -0.08 -0.04 7.28 6.55 1aijM1 PHE 123 HE2 -0.23 -0.02 -0.04 -0.04 7.38 7.06 1aijM1 PHE 123 HZ -0.42 -0.01 -0.03 -0.04 7.32 6.82 1aijM1 VAL 124 H 0.03 0.65 0.02 -0.55 8.24 8.39 1aijM1 VAL 124 HA 0.10 -0.03 0.38 -0.75 4.13 3.83 1aijM1 VAL 124 HB -0.07 0.12 0.17 -0.04 2.12 2.30 1aijM1 VAL 124 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.90 1aijM1 VAL 124 HG23 -0.41 0.03 0.06 -0.04 0.95 0.59 1aijM1 ALA 125 H -0.01 0.66 -0.18 -0.55 8.40 8.32 1aijM1 ALA 125 HA 0.06 -0.06 0.32 -0.75 4.34 3.90 1aijM1 ALA 125 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 1aijM1 VAL 126 H -0.28 0.69 -0.09 -0.55 8.24 8.02 1aijM1 VAL 126 HA -0.23 -0.02 0.37 -0.75 4.13 3.50 1aijM1 VAL 126 HB -0.97 0.14 0.18 -0.04 2.12 1.43 1aijM1 VAL 126 HG13 -1.10 -0.03 -0.08 -0.04 0.97 -0.28 1aijM1 VAL 126 HG23 -1.16 0.02 0.05 -0.04 0.95 -0.18 1aijM1 TRP 127 H -0.10 0.69 0.00 -0.55 7.97 8.01 1aijM1 TRP 127 HA 0.01 -0.01 0.46 -0.75 4.62 4.32 1aijM1 TRP 127 HB2 -0.29 0.18 0.15 -0.04 3.23 3.23 1aijM1 TRP 127 HB3 -0.10 -0.07 0.04 -0.04 3.23 3.07 1aijM1 TRP 127 HD1 -1.69 0.15 0.03 -0.04 7.22 5.67 1aijM1 TRP 127 HE1 -0.62 0.01 -0.01 -0.04 10.20 9.54 1aijM1 TRP 127 HE3 -0.13 -0.08 0.05 -0.04 7.59 7.40 1aijM1 TRP 127 HZ2 -0.12 0.03 -0.04 -0.04 7.44 7.26 1aijM1 TRP 127 HZ3 -1.16 -0.02 -0.02 -0.04 7.13 5.89 1aijM1 TRP 127 HH2 -0.37 0.01 -0.03 -0.04 7.19 6.76 1aijM1 SER 128 H 0.18 0.72 -0.10 -0.55 8.46 8.71 1aijM1 SER 128 HA 0.18 -0.04 0.45 -0.75 4.49 4.33 1aijM1 SER 128 HB2 0.19 0.16 0.16 -0.04 3.95 4.42 1aijM1 SER 128 HB3 0.15 -0.05 0.07 -0.04 3.93 4.06 1aijM1 TRP 129 H 0.33 0.62 -0.09 -0.55 7.97 8.28 1aijM1 TRP 129 HA 0.05 -0.05 0.39 -0.75 4.62 4.27 1aijM1 TRP 129 HB2 0.01 0.15 0.16 -0.04 3.23 3.51 1aijM1 TRP 129 HB3 0.18 0.10 0.10 -0.04 3.23 3.57 1aijM1 TRP 129 HD1 -0.16 0.01 -0.13 -0.04 7.22 6.89 1aijM1 TRP 129 HE1 -0.21 -0.01 -0.02 -0.04 10.20 9.92 1aijM1 TRP 129 HE3 -0.00 0.00 -0.00 -0.04 7.59 7.55 1aijM1 TRP 129 HZ2 -0.08 0.00 -0.00 -0.04 7.44 7.32 1aijM1 TRP 129 HZ3 -0.01 0.02 0.02 -0.04 7.13 7.12 1aijM1 TRP 129 HH2 -0.03 0.01 0.01 -0.04 7.19 7.14 1aijM1 TRP 130 H 0.37 0.60 -0.14 -0.55 7.97 8.26 1aijM1 TRP 130 HA 0.39 -0.02 0.44 -0.75 4.62 4.67 1aijM1 TRP 130 HB2 -0.56 0.05 0.09 -0.04 3.23 2.76 1aijM1 TRP 130 HB3 0.07 0.15 0.18 -0.04 3.23 3.60 1aijM1 TRP 130 HD1 -0.37 -0.03 -0.04 -0.04 7.22 6.73 1aijM1 TRP 130 HE1 0.26 0.38 0.06 -0.04 10.20 10.85 1aijM1 TRP 130 HE3 0.27 0.08 -0.07 -0.04 7.59 7.83 1aijM1 TRP 130 HZ2 0.62 -0.02 -0.09 -0.04 7.44 7.91 1aijM1 TRP 130 HZ3 0.04 0.00 -0.03 -0.04 7.13 7.10 1aijM1 TRP 130 HH2 0.12 0.00 -0.04 -0.04 7.19 7.24 1aijM1 GLY 131 H 0.34 0.67 -0.03 -0.55 8.43 8.86 1aijM1 GLY 131 HA2 -0.30 -0.01 0.42 -0.51 4.01 3.61 1aijM1 GLY 131 HA3 0.06 0.07 0.35 -0.51 4.01 3.98 1aijM1 ARG 132 H -0.13 0.61 -0.22 -0.55 8.46 8.17 1aijM1 ARG 132 HA -0.24 -0.10 0.41 -0.75 4.34 3.65 1aijM1 ARG 132 HB2 -0.30 -0.00 0.05 -0.04 1.90 1.61 1aijM1 ARG 132 HB3 -0.67 0.27 0.19 -0.04 1.80 1.55 1aijM1 ARG 132 HG2 -0.67 0.02 -0.12 -0.04 1.67 0.86 1aijM1 ARG 132 HG3 -0.36 -0.13 0.03 -0.04 1.67 1.16 1aijM1 ARG 132 HD2 -0.44 -0.13 -0.04 -0.04 3.22 2.57 1aijM1 ARG 132 HD3 -1.57 0.07 -0.00 -0.04 3.22 1.67 1aijM1 THR 133 H -0.32 0.59 -0.07 -0.55 8.28 7.93 1aijM1 THR 133 HA -0.29 0.01 0.38 -0.75 4.39 3.72 1aijM1 THR 133 HB -0.12 -0.14 -0.03 -0.04 4.32 4.00 1aijM1 THR 133 HG23 -0.14 0.07 0.02 -0.04 1.22 1.13 1aijM1 TYR 134 H -0.38 0.48 -0.25 -0.55 8.29 7.59 1aijM1 TYR 134 HA -0.36 -0.04 0.58 -0.75 4.56 3.98 1aijM1 TYR 134 HB2 -0.85 0.01 0.13 -0.04 3.06 2.30 1aijM1 TYR 134 HB3 -0.48 0.20 0.25 -0.04 2.98 2.92 1aijM1 TYR 134 HD2 -0.24 -0.01 -0.06 -0.04 7.15 6.80 1aijM1 TYR 134 HE2 -0.17 -0.00 -0.02 -0.04 6.85 6.62 1aijM1 LEU 135 H -0.13 0.66 0.12 -0.55 8.37 8.48 1aijM1 LEU 135 HA -0.14 0.00 0.35 -0.75 4.35 3.81 1aijM1 LEU 135 HB2 -0.16 0.04 0.13 -0.04 1.64 1.60 1aijM1 LEU 135 HB3 -0.13 -0.05 0.06 -0.04 1.64 1.48 1aijM1 LEU 135 HG 0.01 0.19 0.10 -0.04 1.64 1.90 1aijM1 LEU 135 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1aijM1 LEU 135 HD23 0.08 -0.01 0.00 -0.04 0.89 0.93 1aijM1 ARG 136 H -0.29 0.66 -0.09 -0.55 8.46 8.18 1aijM1 ARG 136 HA -0.36 0.02 0.45 -0.75 4.34 3.70 1aijM1 ARG 136 HB2 -0.27 0.06 0.08 -0.04 1.90 1.73 1aijM1 ARG 136 HB3 -0.26 -0.01 0.02 -0.04 1.80 1.51 1aijM1 ARG 136 HG2 -0.35 0.12 0.00 -0.04 1.67 1.41 1aijM1 ARG 136 HG3 -0.28 -0.02 0.02 -0.04 1.67 1.35 1aijM1 ARG 136 HD2 -0.42 -0.04 -0.02 -0.04 3.22 2.70 1aijM1 ARG 136 HD3 -0.40 -0.04 -0.01 -0.04 3.22 2.73 1aijM1 ALA 137 H -0.30 0.35 -0.32 -0.55 8.40 7.58 1aijM1 ALA 137 HA -0.21 0.02 0.45 -0.75 4.34 3.85 1aijM1 ALA 137 HB3 -0.31 0.05 0.04 -0.04 1.41 1.16 1aijM1 GLN 138 H -0.38 0.51 -0.05 -0.55 8.47 8.01 1aijM1 GLN 138 HA -0.25 0.06 0.35 -0.75 4.36 3.76 1aijM1 GLN 138 HB2 -0.45 0.03 0.07 -0.04 2.15 1.75 1aijM1 GLN 138 HB3 -0.21 0.09 0.18 -0.04 2.02 2.03 1aijM1 GLN 138 HG2 -0.11 0.01 -0.14 -0.04 2.40 2.12 1aijM1 GLN 138 HG3 -0.14 -0.01 0.02 -0.04 2.39 2.22 1aijM1 GLN 138 HE21 0.12 -0.02 -0.02 -0.04 6.97 7.02 1aijM1 GLN 138 HE22 0.08 0.00 -0.02 -0.04 7.69 7.71 1aijM1 ALA 139 H -0.20 0.59 -0.12 -0.55 8.40 8.11 1aijM1 ALA 139 HA -0.11 0.03 0.27 -0.75 4.34 3.78 1aijM1 ALA 139 HB3 -0.18 0.01 -0.02 -0.04 1.41 1.18 1aijM1 LEU 140 H -0.16 0.34 -0.57 -0.55 8.37 7.44 1aijM1 LEU 140 HA -0.09 0.07 0.88 -0.75 4.35 4.46 1aijM1 LEU 140 HB2 -0.13 0.09 0.13 -0.04 1.64 1.69 1aijM1 LEU 140 HB3 -0.09 -0.08 0.14 -0.04 1.64 1.56 1aijM1 LEU 140 HG -0.13 -0.02 -0.19 -0.04 1.64 1.27 1aijM1 LEU 140 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.77 1aijM1 LEU 140 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.67 1aijM1 GLY 141 H -0.12 0.53 -0.15 -0.55 8.43 8.14 1aijM1 GLY 141 HA2 -0.10 0.04 0.32 -0.51 4.01 3.76 1aijM1 GLY 141 HA3 -0.08 -0.01 0.41 -0.51 4.01 3.82 1aijM1 MET 142 H -0.14 0.43 -0.16 -0.55 8.47 8.05 1aijM1 MET 142 HA -0.09 0.07 0.48 -0.75 4.52 4.21 1aijM1 MET 142 HB2 -0.15 -0.02 0.09 -0.04 2.15 2.03 1aijM1 MET 142 HB3 -0.11 -0.06 0.11 -0.04 2.03 1.93 1aijM1 MET 142 HG2 -0.09 -0.04 -0.00 -0.04 2.63 2.46 1aijM1 MET 142 HG3 -0.10 0.15 -0.19 -0.04 2.56 2.37 1aijM1 MET 142 HE3 -0.09 -0.02 0.02 -0.04 2.10 1.97 1aijM1 GLY 143 H -0.06 0.07 0.17 -0.55 8.43 8.07 1aijM1 GLY 143 HA2 -0.14 0.15 0.52 -0.51 4.01 4.03 1aijM1 GLY 143 HA3 0.05 -0.00 0.33 -0.51 4.01 3.89 1aijM1 LYS 144 H -0.43 0.18 0.12 -0.55 8.42 7.74 1aijM1 LYS 144 HA -0.41 0.17 0.41 -0.75 4.32 3.74 1aijM1 LYS 144 HB2 -1.09 0.03 0.15 -0.04 1.87 0.92 1aijM1 LYS 144 HB3 -0.80 -0.04 0.18 -0.04 1.79 1.09 1aijM1 LYS 144 HG2 -0.47 0.00 0.08 -0.04 1.46 1.03 1aijM1 LYS 144 HG3 -0.54 0.03 0.04 -0.04 1.46 0.95 1aijM1 LYS 144 HD2 -1.23 -0.01 0.04 -0.04 1.69 0.45 1aijM1 LYS 144 HD3 -0.55 0.04 -0.32 -0.04 1.68 0.81 1aijM1 LYS 144 HE2 -0.79 -0.03 -0.02 -0.04 2.99 2.11 1aijM1 LYS 144 HE3 -0.64 -0.04 -0.06 -0.04 2.99 2.22 1aijM1 HIS 145 H -0.01 0.35 -0.48 -0.55 8.41 7.72 1aijM1 HIS 145 HA -0.15 0.07 0.15 -0.75 4.63 3.95 1aijM1 HIS 145 HB2 -0.11 0.04 0.08 -0.04 3.26 3.23 1aijM1 HIS 145 HB3 -0.08 0.04 0.02 -0.04 3.20 3.13 1aijM1 HIS 145 HD2 -0.05 0.03 -0.01 -0.04 6.97 6.89 1aijM1 HIS 145 HE1 -0.08 0.03 0.00 -0.04 7.75 7.66 1aijM1 THR 146 H -0.04 0.18 -0.07 -0.55 8.28 7.81 1aijM1 THR 146 HA 0.05 0.07 0.41 -0.75 4.39 4.17 1aijM1 THR 146 HB -0.07 0.06 0.09 -0.04 4.32 4.35 1aijM1 THR 146 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.13 1aijM1 ALA 147 H -0.05 0.16 -0.25 -0.55 8.40 7.71 1aijM1 ALA 147 HA 0.25 0.05 0.27 -0.75 4.34 4.15 1aijM1 ALA 147 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1aijM1 TRP 148 H 0.38 0.41 -0.20 -0.55 7.97 8.01 1aijM1 TRP 148 HA 0.19 0.06 0.49 -0.75 4.62 4.59 1aijM1 TRP 148 HB2 -0.04 0.09 0.12 -0.04 3.23 3.36 1aijM1 TRP 148 HB3 -0.06 -0.00 -0.02 -0.04 3.23 3.11 1aijM1 TRP 148 HD1 -0.07 -0.00 -0.04 -0.04 7.22 7.06 1aijM1 TRP 148 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 1aijM1 TRP 148 HE3 0.44 -0.12 -0.47 -0.04 7.59 7.39 1aijM1 TRP 148 HZ2 0.10 0.01 -0.01 -0.04 7.44 7.49 1aijM1 TRP 148 HZ3 0.68 0.00 -0.06 -0.04 7.13 7.70 1aijM1 TRP 148 HH2 0.21 0.01 -0.02 -0.04 7.19 7.35 1aijM1 ALA 149 H 0.22 0.51 -0.04 -0.55 8.40 8.55 1aijM1 ALA 149 HA 0.02 0.02 0.43 -0.75 4.34 4.07 1aijM1 ALA 149 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 1aijM1 PHE 150 H 0.38 0.63 -0.10 -0.55 8.34 8.70 1aijM1 PHE 150 HA 0.10 -0.01 0.40 -0.75 4.62 4.35 1aijM1 PHE 150 HB2 0.16 0.05 0.10 -0.04 3.15 3.42 1aijM1 PHE 150 HB3 0.39 0.13 0.12 -0.04 3.06 3.66 1aijM1 PHE 150 HD2 0.13 -0.04 0.06 -0.04 7.28 7.39 1aijM1 PHE 150 HE2 0.11 -0.02 -0.20 -0.04 7.38 7.23 1aijM1 PHE 150 HZ -0.08 0.02 -0.02 -0.04 7.32 7.20 1aijM1 LEU 151 H 0.36 0.47 -0.26 -0.55 8.37 8.39 1aijM1 LEU 151 HA -0.22 -0.03 0.41 -0.75 4.35 3.77 1aijM1 LEU 151 HB2 0.06 0.24 0.23 -0.04 1.64 2.13 1aijM1 LEU 151 HB3 -0.12 -0.04 -0.05 -0.04 1.64 1.39 1aijM1 LEU 151 HG -0.07 0.05 0.05 -0.04 1.64 1.63 1aijM1 LEU 151 HD13 -0.41 -0.02 -0.00 -0.04 0.93 0.47 1aijM1 LEU 151 HD23 -0.42 -0.02 0.03 -0.04 0.89 0.43 1aijM1 SER 152 H 0.08 0.44 -0.27 -0.55 8.46 8.16 1aijM1 SER 152 HA 0.08 0.03 0.46 -0.75 4.49 4.31 1aijM1 SER 152 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1aijM1 SER 152 HB3 0.07 0.13 0.21 -0.04 3.93 4.29 1aijM1 ALA 153 H 0.16 0.35 -0.06 -0.55 8.40 8.30 1aijM1 ALA 153 HA 0.15 0.01 0.43 -0.75 4.34 4.17 1aijM1 ALA 153 HB3 0.21 0.03 0.12 -0.04 1.41 1.73 1aijM1 ILE 154 H -0.01 0.56 -0.10 -0.55 8.25 8.15 1aijM1 ILE 154 HA 0.12 -0.01 0.38 -0.75 4.18 3.92 1aijM1 ILE 154 HB -0.31 0.12 0.13 -0.04 1.89 1.79 1aijM1 ILE 154 HG12 -0.77 -0.05 -0.01 -0.04 1.49 0.62 1aijM1 ILE 154 HG13 -0.72 0.14 0.03 -0.04 1.21 0.62 1aijM1 ILE 154 HG23 -0.52 -0.02 -0.09 -0.04 0.93 0.26 1aijM1 ILE 154 HD13 -1.45 -0.02 -0.11 -0.04 0.88 -0.75 1aijM1 TRP 155 H 0.25 0.51 -0.27 -0.55 7.97 7.92 1aijM1 TRP 155 HA 0.02 -0.03 0.42 -0.75 4.62 4.27 1aijM1 TRP 155 HB2 -0.02 0.03 0.15 -0.04 3.23 3.34 1aijM1 TRP 155 HB3 0.00 0.28 0.20 -0.04 3.23 3.67 1aijM1 TRP 155 HD1 0.00 0.16 0.03 -0.04 7.22 7.38 1aijM1 TRP 155 HE1 -0.04 0.06 0.09 -0.04 10.20 10.26 1aijM1 TRP 155 HE3 -0.00 -0.02 0.04 -0.04 7.59 7.57 1aijM1 TRP 155 HZ2 -0.06 0.00 -0.15 -0.04 7.44 7.19 1aijM1 TRP 155 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 1aijM1 TRP 155 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.11 1aijM1 LEU 156 H 0.15 0.37 -0.11 -0.55 8.37 8.24 1aijM1 LEU 156 HA -0.32 -0.01 0.37 -0.75 4.35 3.64 1aijM1 LEU 156 HB2 0.09 0.06 0.22 -0.04 1.64 1.96 1aijM1 LEU 156 HB3 0.07 0.03 0.02 -0.04 1.64 1.73 1aijM1 LEU 156 HG 0.02 -0.01 0.05 -0.04 1.64 1.66 1aijM1 LEU 156 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 1aijM1 LEU 156 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.71 1aijM1 TRP 157 H 0.25 0.42 -0.09 -0.55 7.97 8.00 1aijM1 TRP 157 HA -0.02 0.02 0.45 -0.75 4.62 4.31 1aijM1 TRP 157 HB2 -0.03 -0.02 0.09 -0.04 3.23 3.24 1aijM1 TRP 157 HB3 -0.07 0.09 0.18 -0.04 3.23 3.39 1aijM1 TRP 157 HD1 0.00 0.00 0.01 -0.04 7.22 7.20 1aijM1 TRP 157 HE1 0.08 0.01 -0.06 -0.04 10.20 10.18 1aijM1 TRP 157 HE3 -0.27 0.07 0.05 -0.04 7.59 7.40 1aijM1 TRP 157 HZ2 0.21 -0.01 -0.22 -0.04 7.44 7.38 1aijM1 TRP 157 HZ3 -0.77 -0.04 -0.03 -0.04 7.13 6.26 1aijM1 TRP 157 HH2 -0.30 -0.03 0.02 -0.04 7.19 6.85 1aijM1 MET 158 H 0.01 0.76 -0.07 -0.55 8.47 8.62 1aijM1 MET 158 HA -0.46 -0.01 0.36 -0.75 4.52 3.65 1aijM1 MET 158 HB2 0.04 0.17 0.20 -0.04 2.15 2.52 1aijM1 MET 158 HB3 0.02 -0.09 0.00 -0.04 2.03 1.93 1aijM1 MET 158 HG2 0.10 0.05 0.02 -0.04 2.63 2.76 1aijM1 MET 158 HG3 0.37 -0.04 -0.04 -0.04 2.56 2.82 1aijM1 MET 158 HE3 0.22 -0.00 -0.02 -0.04 2.10 2.26 1aijM1 VAL 159 H -0.37 0.69 0.03 -0.55 8.24 8.05 1aijM1 VAL 159 HA -0.25 -0.13 0.52 -0.75 4.13 3.52 1aijM1 VAL 159 HB -0.51 0.11 0.26 -0.04 2.12 1.94 1aijM1 VAL 159 HG13 -0.27 0.04 -0.04 -0.04 0.97 0.66 1aijM1 VAL 159 HG23 -1.26 0.01 0.06 -0.04 0.95 -0.28 1aijM1 LEU 160 H -0.19 0.60 -0.05 -0.55 8.37 8.18 1aijM1 LEU 160 HA -0.07 0.05 0.27 -0.75 4.35 3.85 1aijM1 LEU 160 HB2 -0.13 0.08 0.18 -0.04 1.64 1.73 1aijM1 LEU 160 HB3 -0.21 -0.04 -0.03 -0.04 1.64 1.32 1aijM1 LEU 160 HG -0.10 0.01 0.06 -0.04 1.64 1.58 1aijM1 LEU 160 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1aijM1 LEU 160 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 1aijM1 GLY 161 H -0.27 0.48 -0.04 -0.55 8.43 8.05 1aijM1 GLY 161 HA2 -0.16 0.10 0.88 -0.51 4.01 4.32 1aijM1 GLY 161 HA3 -0.46 -0.04 0.33 -0.51 4.01 3.33 1aijM1 PHE 162 H -0.02 0.42 -0.03 -0.55 8.34 8.15 1aijM1 PHE 162 HA 0.31 0.18 0.97 -0.75 4.62 5.33 1aijM1 PHE 162 HB2 -0.06 0.01 0.17 -0.04 3.15 3.23 1aijM1 PHE 162 HB3 0.10 -0.05 0.01 -0.04 3.06 3.08 1aijM1 PHE 162 HD2 -0.26 0.01 -0.03 -0.04 7.28 6.95 1aijM1 PHE 162 HE2 -0.29 -0.04 -0.11 -0.04 7.38 6.91 1aijM1 PHE 162 HZ 0.20 0.09 0.00 -0.04 7.32 7.58 1aijM1 ILE 163 H 0.08 0.54 0.21 -0.55 8.25 8.53 1aijM1 ILE 163 HA 0.06 -0.00 0.27 -0.75 4.18 3.75 1aijM1 ILE 163 HB -0.09 -0.01 0.12 -0.04 1.89 1.87 1aijM1 ILE 163 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.50 1aijM1 ILE 163 HG13 0.06 0.02 -0.07 -0.04 1.21 1.19 1aijM1 ILE 163 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1aijM1 ILE 163 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 1aijM1 ARG 164 H -0.03 0.59 0.14 -0.55 8.46 8.60 1aijM1 ARG 164 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1aijM1 ARG 164 HB2 -0.02 -0.13 0.03 -0.04 1.90 1.74 1aijM1 ARG 164 HB3 0.05 0.15 0.03 -0.04 1.80 1.99 1aijM1 ARG 164 HG2 0.08 -0.06 -0.13 -0.04 1.67 1.52 1aijM1 ARG 164 HG3 0.05 0.03 0.02 -0.04 1.67 1.73 1aijM1 ARG 164 HD2 0.14 0.06 -0.13 -0.04 3.22 3.24 1aijM1 ARG 164 HD3 0.20 -0.01 -0.08 -0.04 3.22 3.29 1aijM1 PRO 165 HA -0.04 0.04 0.36 -0.51 4.44 4.29 1aijM1 PRO 165 HB2 0.01 0.03 -0.10 -0.04 2.28 2.19 1aijM1 PRO 165 HB3 0.00 0.11 0.01 -0.04 2.02 2.10 1aijM1 PRO 165 HG2 0.12 0.06 -0.29 -0.04 2.03 1.88 1aijM1 PRO 165 HG3 0.11 0.06 -0.41 -0.04 2.03 1.75 1aijM1 PRO 165 HD2 0.04 -0.08 -0.61 -0.04 3.68 2.99 1aijM1 PRO 165 HD3 0.05 0.21 -0.11 -0.04 3.65 3.76 1aijM1 ILE 166 H -0.09 0.62 -0.22 -0.55 8.25 8.02 1aijM1 ILE 166 HA -0.35 -0.04 0.28 -0.75 4.18 3.30 1aijM1 ILE 166 HB -0.02 0.13 0.14 -0.04 1.89 2.09 1aijM1 ILE 166 HG12 -0.23 -0.07 -0.01 -0.04 1.49 1.13 1aijM1 ILE 166 HG13 -0.17 0.10 0.02 -0.04 1.21 1.12 1aijM1 ILE 166 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.68 1aijM1 ILE 166 HD13 0.19 -0.04 -0.09 -0.04 0.88 0.90 1aijM1 LEU 167 H -0.05 0.60 -0.06 -0.55 8.37 8.32 1aijM1 LEU 167 HA -0.04 -0.04 0.42 -0.75 4.35 3.93 1aijM1 LEU 167 HB2 -0.01 0.16 0.18 -0.04 1.64 1.93 1aijM1 LEU 167 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1aijM1 LEU 167 HG -0.00 0.09 0.08 -0.04 1.64 1.77 1aijM1 LEU 167 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 1aijM1 LEU 167 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1aijM1 MET 168 H -0.06 0.54 -0.25 -0.55 8.47 8.15 1aijM1 MET 168 HA -0.04 0.08 0.54 -0.75 4.52 4.34 1aijM1 MET 168 HB2 -0.04 0.06 0.09 -0.04 2.15 2.22 1aijM1 MET 168 HB3 -0.03 -0.11 0.12 -0.04 2.03 1.97 1aijM1 MET 168 HG2 -0.00 -0.07 -0.14 -0.04 2.63 2.37 1aijM1 MET 168 HG3 0.03 0.04 -0.10 -0.04 2.56 2.49 1aijM1 MET 168 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.04 1aijM1 GLY 169 H -0.14 0.43 -0.57 -0.55 8.43 7.59 1aijM1 GLY 169 HA2 -0.18 -0.00 0.27 -0.51 4.01 3.59 1aijM1 GLY 169 HA3 -0.12 -0.01 0.37 -0.51 4.01 3.74 1aijM1 SER 170 H -0.22 0.52 -0.26 -0.55 8.46 7.95 1aijM1 SER 170 HA -0.29 0.13 0.63 -0.75 4.49 4.21 1aijM1 SER 170 HB2 -0.10 0.11 -0.33 -0.04 3.95 3.58 1aijM1 SER 170 HB3 -0.08 0.02 -0.09 -0.04 3.93 3.74 1aijM1 TRP 171 H -0.22 0.68 0.17 -0.55 7.97 8.05 1aijM1 TRP 171 HA -0.10 0.11 0.55 -0.75 4.62 4.42 1aijM1 TRP 171 HB2 -0.16 0.05 0.09 -0.04 3.23 3.17 1aijM1 TRP 171 HB3 -0.37 -0.05 0.08 -0.04 3.23 2.85 1aijM1 TRP 171 HD1 -0.12 0.06 -0.08 -0.04 7.22 7.04 1aijM1 TRP 171 HE1 -0.55 0.20 -0.27 -0.04 10.20 9.54 1aijM1 TRP 171 HE3 0.12 0.03 0.05 -0.04 7.59 7.75 1aijM1 TRP 171 HZ2 -0.04 -0.00 -0.02 -0.04 7.44 7.34 1aijM1 TRP 171 HZ3 0.10 0.08 0.09 -0.04 7.13 7.36 1aijM1 TRP 171 HH2 0.21 -0.06 -0.01 -0.04 7.19 7.29 1aijM1 SER 172 H -0.00 0.07 -0.22 -0.55 8.46 7.77 1aijM1 SER 172 HA -0.12 0.10 0.30 -0.75 4.49 4.02 1aijM1 SER 172 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.91 1aijM1 SER 172 HB3 0.00 0.06 -0.06 -0.04 3.93 3.89 1aijM1 GLU 173 H 0.01 0.16 -0.69 -0.55 8.60 7.53 1aijM1 GLU 173 HA 0.19 0.04 0.45 -0.75 4.29 4.22 1aijM1 GLU 173 HB2 0.04 0.16 0.01 -0.04 2.09 2.26 1aijM1 GLU 173 HB3 0.15 -0.02 -0.03 -0.04 1.99 2.06 1aijM1 GLU 173 HG2 -0.00 -0.12 -0.08 -0.04 2.34 2.10 1aijM1 GLU 173 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 1aijM1 ALA 174 H 0.01 0.44 -0.29 -0.55 8.40 8.01 1aijM1 ALA 174 HA 0.06 0.26 0.66 -0.75 4.34 4.57 1aijM1 ALA 174 HB3 0.10 -0.03 0.15 -0.04 1.41 1.58 1aijM1 VAL 175 H -0.25 0.08 0.15 -0.55 8.24 7.67 1aijM1 VAL 175 HA -1.26 0.14 0.54 -0.75 4.13 2.80 1aijM1 VAL 175 HB -0.40 -0.06 0.06 -0.04 2.12 1.67 1aijM1 VAL 175 HG13 -0.62 0.02 0.07 -0.04 0.97 0.39 1aijM1 VAL 175 HG23 -1.27 0.02 -0.02 -0.04 0.95 -0.35 1aijM1 PRO 176 HA 0.08 0.19 0.72 -0.51 4.44 4.93 1aijM1 PRO 176 HB2 0.13 -0.06 -0.21 -0.04 2.28 2.10 1aijM1 PRO 176 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 1aijM1 PRO 176 HG2 0.09 -0.12 -0.26 -0.04 2.03 1.70 1aijM1 PRO 176 HG3 0.14 0.03 -0.10 -0.04 2.03 2.06 1aijM1 PRO 176 HD2 -0.40 0.04 0.22 -0.04 3.68 3.49 1aijM1 PRO 176 HD3 -0.07 0.28 0.14 -0.04 3.65 3.96 1aijM1 TYR 177 H 0.25 0.56 0.23 -0.55 8.29 8.79 1aijM1 TYR 177 HA 0.12 0.16 0.84 -0.75 4.56 4.92 1aijM1 TYR 177 HB2 0.09 -0.09 0.27 -0.04 3.06 3.29 1aijM1 TYR 177 HB3 -0.07 -0.02 0.07 -0.04 2.98 2.92 1aijM1 TYR 177 HD2 0.13 -0.03 0.00 -0.04 7.15 7.22 1aijM1 TYR 177 HE2 -0.32 0.01 -0.04 -0.04 6.85 6.46 1aijM1 GLY 178 H 0.16 0.46 0.09 -0.55 8.43 8.60 1aijM1 GLY 178 HA2 0.40 0.10 0.31 -0.51 4.01 4.31 1aijM1 GLY 178 HA3 0.24 0.14 0.44 -0.51 4.01 4.31 1aijM1 ILE 179 H 0.06 0.30 0.15 -0.55 8.25 8.21 1aijM1 ILE 179 HA 0.08 0.08 0.49 -0.75 4.18 4.08 1aijM1 ILE 179 HB -0.36 0.06 0.34 -0.04 1.89 1.89 1aijM1 ILE 179 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 1aijM1 ILE 179 HG13 -0.29 0.01 0.02 -0.04 1.21 0.91 1aijM1 ILE 179 HG23 -0.52 0.00 -0.01 -0.04 0.93 0.37 1aijM1 ILE 179 HD13 -0.09 0.00 -0.05 -0.04 0.88 0.70 1aijM1 PHE 180 H -0.08 0.62 0.25 -0.55 8.34 8.57 1aijM1 PHE 180 HA -0.05 0.05 0.40 -0.75 4.62 4.27 1aijM1 PHE 180 HB2 -0.15 0.20 0.20 -0.04 3.15 3.36 1aijM1 PHE 180 HB3 -0.11 -0.03 0.03 -0.04 3.06 2.91 1aijM1 PHE 180 HD2 -0.56 -0.00 -0.10 -0.04 7.28 6.58 1aijM1 PHE 180 HE2 -0.64 0.01 -0.03 -0.04 7.38 6.68 1aijM1 PHE 180 HZ -0.04 0.01 -0.01 -0.04 7.32 7.24 1aijM1 SER 181 H 0.19 0.19 -0.26 -0.55 8.46 8.02 1aijM1 SER 181 HA 0.17 0.04 0.27 -0.75 4.49 4.21 1aijM1 SER 181 HB2 0.17 0.04 -0.09 -0.04 3.95 4.03 1aijM1 SER 181 HB3 0.16 0.08 -0.03 -0.04 3.93 4.10 1aijM1 HIS 182 H 0.31 0.43 -0.31 -0.55 8.41 8.29 1aijM1 HIS 182 HA 0.09 0.08 0.50 -0.75 4.63 4.55 1aijM1 HIS 182 HB2 -0.02 -0.00 0.16 -0.04 3.26 3.36 1aijM1 HIS 182 HB3 0.06 0.15 0.22 -0.04 3.20 3.59 1aijM1 HIS 182 HD2 0.03 -0.02 -0.00 -0.04 6.97 6.93 1aijM1 HIS 182 HE1 0.04 -0.07 0.03 -0.04 7.75 7.70 1aijM1 LEU 183 H 0.08 0.32 -0.35 -0.55 8.37 7.87 1aijM1 LEU 183 HA -0.16 0.02 0.44 -0.75 4.35 3.90 1aijM1 LEU 183 HB2 0.01 0.23 0.20 -0.04 1.64 2.04 1aijM1 LEU 183 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.52 1aijM1 LEU 183 HG 0.03 0.29 0.11 -0.04 1.64 2.04 1aijM1 LEU 183 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1aijM1 LEU 183 HD23 -0.14 -0.02 0.01 -0.04 0.89 0.69 1aijM1 ASP 184 H 0.11 0.47 -0.03 -0.55 8.40 8.39 1aijM1 ASP 184 HA 0.03 -0.01 0.47 -0.75 4.63 4.37 1aijM1 ASP 184 HB2 0.14 0.14 0.18 -0.04 2.71 3.13 1aijM1 ASP 184 HB3 0.08 -0.03 0.01 -0.04 2.70 2.72 1aijM1 TRP 185 H 0.32 0.64 -0.06 -0.55 7.97 8.32 1aijM1 TRP 185 HA 0.06 0.01 0.42 -0.75 4.62 4.36 1aijM1 TRP 185 HB2 0.06 0.04 0.14 -0.04 3.23 3.43 1aijM1 TRP 185 HB3 0.06 0.09 0.18 -0.04 3.23 3.51 1aijM1 TRP 185 HD1 0.03 -0.04 0.03 -0.04 7.22 7.20 1aijM1 TRP 185 HE1 0.05 0.27 -0.19 -0.04 10.20 10.29 1aijM1 TRP 185 HE3 -0.02 0.02 -0.32 -0.04 7.59 7.23 1aijM1 TRP 185 HZ2 0.08 0.36 0.01 -0.04 7.44 7.84 1aijM1 TRP 185 HZ3 -0.32 -0.08 -0.04 -0.04 7.13 6.65 1aijM1 TRP 185 HH2 -0.46 -0.01 -0.01 -0.04 7.19 6.66 1aijM1 THR 186 H 0.34 0.47 -0.24 -0.55 8.28 8.30 1aijM1 THR 186 HA 0.22 0.03 0.43 -0.75 4.39 4.31 1aijM1 THR 186 HB 0.07 0.13 0.20 -0.04 4.32 4.69 1aijM1 THR 186 HG23 0.07 -0.03 -0.03 -0.04 1.22 1.18 1aijM1 ASN 187 H 0.04 0.49 -0.16 -0.55 8.53 8.35 1aijM1 ASN 187 HA -0.03 -0.04 0.38 -0.75 4.76 4.31 1aijM1 ASN 187 HB2 -0.02 0.01 0.15 -0.04 2.88 2.99 1aijM1 ASN 187 HB3 -0.01 0.16 0.25 -0.04 2.79 3.15 1aijM1 ASN 187 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.88 1aijM1 ASN 187 HD22 -0.02 0.07 0.02 -0.04 7.74 7.76 1aijM1 ASN 188 H -0.04 0.70 -0.03 -0.55 8.53 8.62 1aijM1 ASN 188 HA -0.08 -0.08 0.32 -0.75 4.76 4.17 1aijM1 ASN 188 HB2 -0.05 0.05 0.14 -0.04 2.88 2.98 1aijM1 ASN 188 HB3 -0.17 0.14 0.17 -0.04 2.79 2.89 1aijM1 ASN 188 HD21 -0.13 -0.03 -0.04 -0.04 7.03 6.80 1aijM1 ASN 188 HD22 -0.23 0.11 -0.17 -0.04 7.74 7.42 1aijM1 PHE 189 H -0.19 0.64 -0.25 -0.55 8.34 7.98 1aijM1 PHE 189 HA -0.27 0.03 0.34 -0.75 4.62 3.96 1aijM1 PHE 189 HB2 -1.25 0.13 0.12 -0.04 3.15 2.11 1aijM1 PHE 189 HB3 -0.39 0.09 0.14 -0.04 3.06 2.86 1aijM1 PHE 189 HD2 -0.45 -0.00 -0.13 -0.04 7.28 6.65 1aijM1 PHE 189 HE2 -0.09 0.01 -0.01 -0.04 7.38 7.24 1aijM1 PHE 189 HZ -0.21 0.15 0.06 -0.04 7.32 7.27 1aijM1 SER 190 H 0.02 0.47 -0.14 -0.55 8.46 8.26 1aijM1 SER 190 HA 0.05 -0.00 0.48 -0.75 4.49 4.27 1aijM1 SER 190 HB2 -0.07 0.11 0.17 -0.04 3.95 4.12 1aijM1 SER 190 HB3 -0.08 0.19 0.23 -0.04 3.93 4.24 1aijM1 LEU 191 H -0.07 0.54 0.01 -0.55 8.37 8.31 1aijM1 LEU 191 HA -0.05 -0.08 0.41 -0.75 4.35 3.88 1aijM1 LEU 191 HB2 -0.08 0.17 0.24 -0.04 1.64 1.93 1aijM1 LEU 191 HB3 -0.08 0.03 0.09 -0.04 1.64 1.63 1aijM1 LEU 191 HG -0.05 -0.02 0.04 -0.04 1.64 1.57 1aijM1 LEU 191 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 1aijM1 LEU 191 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 1aijM1 VAL 192 H -0.17 0.69 -0.01 -0.55 8.24 8.20 1aijM1 VAL 192 HA -0.22 -0.03 0.40 -0.75 4.13 3.53 1aijM1 VAL 192 HB -0.41 0.14 0.11 -0.04 2.12 1.92 1aijM1 VAL 192 HG13 -0.61 -0.01 -0.02 -0.04 0.97 0.29 1aijM1 VAL 192 HG23 -0.19 -0.02 0.06 -0.04 0.95 0.76 1aijM1 HIS 193 H -0.10 0.34 -0.40 -0.55 8.41 7.70 1aijM1 HIS 193 HA -0.13 0.51 1.04 -0.75 4.63 5.31 1aijM1 HIS 193 HB2 -0.10 0.01 0.11 -0.04 3.26 3.25 1aijM1 HIS 193 HB3 0.11 -0.16 0.10 -0.04 3.20 3.21 1aijM1 HIS 193 HD2 -0.21 -0.03 0.07 -0.04 6.97 6.75 1aijM1 HIS 193 HE1 -0.83 0.00 -0.04 -0.04 7.75 6.83 1aijM1 GLY 194 H -0.01 0.49 -0.18 -0.55 8.43 8.18 1aijM1 GLY 194 HA2 0.07 0.09 0.36 -0.51 4.01 4.02 1aijM1 GLY 194 HA3 0.14 -0.19 0.47 -0.51 4.01 3.92 1aijM1 ASN 195 H 0.08 0.53 0.01 -0.55 8.53 8.61 1aijM1 ASN 195 HA -0.00 -0.04 0.29 -0.75 4.76 4.26 1aijM1 ASN 195 HB2 0.12 0.04 -0.12 -0.04 2.88 2.87 1aijM1 ASN 195 HB3 0.41 0.18 0.24 -0.04 2.79 3.58 1aijM1 ASN 195 HD21 0.09 0.02 -0.04 -0.04 7.03 7.06 1aijM1 ASN 195 HD22 0.17 0.06 -0.03 -0.04 7.74 7.90 1aijM1 LEU 196 H -0.13 0.14 0.11 -0.55 8.37 7.95 1aijM1 LEU 196 HA -0.11 0.10 0.17 -0.75 4.35 3.75 1aijM1 LEU 196 HB2 -0.25 -0.01 0.16 -0.04 1.64 1.50 1aijM1 LEU 196 HB3 -0.81 0.03 0.01 -0.04 1.64 0.83 1aijM1 LEU 196 HG -0.34 -0.07 0.08 -0.04 1.64 1.27 1aijM1 LEU 196 HD13 0.12 0.04 -0.06 -0.04 0.93 0.99 1aijM1 LEU 196 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.73 1aijM1 PHE 197 H -0.21 0.06 -0.40 -0.55 8.34 7.23 1aijM1 PHE 197 HA -0.04 0.06 0.36 -0.75 4.62 4.24 1aijM1 PHE 197 HB2 -0.31 -0.00 -0.01 -0.04 3.15 2.79 1aijM1 PHE 197 HB3 -0.26 0.05 -0.01 -0.04 3.06 2.80 1aijM1 PHE 197 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 1aijM1 PHE 197 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 1aijM1 PHE 197 HZ 0.04 0.01 -0.02 -0.04 7.32 7.30 1aijM1 TYR 198 H 0.16 0.49 -0.29 -0.55 8.29 8.09 1aijM1 TYR 198 HA 0.18 0.14 0.66 -0.75 4.56 4.79 1aijM1 TYR 198 HB2 0.36 0.03 -0.20 -0.04 3.06 3.21 1aijM1 TYR 198 HB3 0.36 0.07 -0.03 -0.04 2.98 3.34 1aijM1 TYR 198 HD2 0.24 0.16 0.07 -0.04 7.15 7.59 1aijM1 TYR 198 HE2 0.17 -0.02 -0.02 -0.04 6.85 6.94 1aijM1 ASN 199 H -0.11 0.43 -0.25 -0.55 8.53 8.06 1aijM1 ASN 199 HA -1.07 0.15 0.56 -0.75 4.76 3.64 1aijM1 ASN 199 HB2 -1.31 0.04 0.11 -0.04 2.88 1.67 1aijM1 ASN 199 HB3 -0.45 0.02 0.23 -0.04 2.79 2.55 1aijM1 ASN 199 HD21 -0.41 0.20 0.06 -0.04 7.03 6.84 1aijM1 ASN 199 HD22 -0.68 0.04 -0.01 -0.04 7.74 7.05 1aijM1 PRO 200 HA -0.10 0.10 0.33 -0.51 4.44 4.26 1aijM1 PRO 200 HB2 -0.33 0.01 0.03 -0.04 2.28 1.94 1aijM1 PRO 200 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 1aijM1 PRO 200 HG2 -0.48 -0.08 0.11 -0.04 2.03 1.53 1aijM1 PRO 200 HG3 -0.27 0.11 0.08 -0.04 2.03 1.91 1aijM1 PRO 200 HD2 -0.92 0.05 0.28 -0.04 3.68 3.04 1aijM1 PRO 200 HD3 -0.01 0.37 0.28 -0.04 3.65 4.25 1aijM1 PHE 201 H -0.22 0.17 -0.19 -0.55 8.34 7.55 1aijM1 PHE 201 HA -0.01 0.06 0.46 -0.75 4.62 4.37 1aijM1 PHE 201 HB2 -0.18 0.00 0.08 -0.04 3.15 3.00 1aijM1 PHE 201 HB3 -0.01 0.19 0.03 -0.04 3.06 3.23 1aijM1 PHE 201 HD2 -0.04 -0.02 0.03 -0.04 7.28 7.20 1aijM1 PHE 201 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 1aijM1 PHE 201 HZ 0.08 0.02 -0.03 -0.04 7.32 7.35 1aijM1 HIS 202 H -0.04 0.27 -0.26 -0.55 8.41 7.83 1aijM1 HIS 202 HA -0.00 0.02 0.45 -0.75 4.63 4.34 1aijM1 HIS 202 HB2 -0.13 -0.04 0.09 -0.04 3.26 3.15 1aijM1 HIS 202 HB3 -0.10 0.29 0.15 -0.04 3.20 3.49 1aijM1 HIS 202 HD2 0.16 0.06 -0.24 -0.04 6.97 6.90 1aijM1 HIS 202 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 1aijM1 GLY 203 H 0.00 0.46 -0.18 -0.55 8.43 8.17 1aijM1 GLY 203 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 1aijM1 GLY 203 HA3 -0.04 0.12 0.26 -0.51 4.01 3.84 1aijM1 LEU 204 H -0.06 0.47 -0.16 -0.55 8.37 8.07 1aijM1 LEU 204 HA -0.22 0.03 0.49 -0.75 4.35 3.89 1aijM1 LEU 204 HB2 0.10 0.06 0.20 -0.04 1.64 1.95 1aijM1 LEU 204 HB3 0.20 -0.04 0.00 -0.04 1.64 1.77 1aijM1 LEU 204 HG -0.11 0.11 0.05 -0.04 1.64 1.65 1aijM1 LEU 204 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1aijM1 LEU 204 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.76 1aijM1 SER 205 H 0.08 0.65 -0.06 -0.55 8.46 8.58 1aijM1 SER 205 HA 0.24 0.00 0.45 -0.75 4.49 4.42 1aijM1 SER 205 HB2 0.09 0.10 0.18 -0.04 3.95 4.28 1aijM1 SER 205 HB3 -0.09 0.09 0.22 -0.04 3.93 4.10 1aijM1 ILE 206 H -0.22 0.68 -0.15 -0.55 8.25 8.02 1aijM1 ILE 206 HA -0.34 -0.05 0.39 -0.75 4.18 3.42 1aijM1 ILE 206 HB -0.28 0.20 0.16 -0.04 1.89 1.93 1aijM1 ILE 206 HG12 -0.32 -0.08 0.03 -0.04 1.49 1.07 1aijM1 ILE 206 HG13 -0.51 0.21 0.09 -0.04 1.21 0.95 1aijM1 ILE 206 HG23 -0.71 -0.02 -0.09 -0.04 0.93 0.07 1aijM1 ILE 206 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 1aijM1 ALA 207 H -0.24 0.58 -0.17 -0.55 8.40 8.02 1aijM1 ALA 207 HA -0.15 -0.03 0.41 -0.75 4.34 3.82 1aijM1 ALA 207 HB3 -0.36 0.04 0.16 -0.04 1.41 1.22 1aijM1 PHE 208 H -0.12 0.60 -0.12 -0.55 8.34 8.14 1aijM1 PHE 208 HA 0.07 -0.00 0.53 -0.75 4.62 4.46 1aijM1 PHE 208 HB2 0.05 0.10 0.08 -0.04 3.15 3.34 1aijM1 PHE 208 HB3 0.09 0.09 0.07 -0.04 3.06 3.27 1aijM1 PHE 208 HD2 0.10 -0.02 -0.15 -0.04 7.28 7.16 1aijM1 PHE 208 HE2 0.11 -0.03 -0.05 -0.04 7.38 7.36 1aijM1 PHE 208 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.30 1aijM1 LEU 209 H 0.02 0.57 -0.02 -0.55 8.37 8.39 1aijM1 LEU 209 HA 0.13 0.00 0.44 -0.75 4.35 4.16 1aijM1 LEU 209 HB2 0.02 0.04 0.09 -0.04 1.64 1.74 1aijM1 LEU 209 HB3 -0.10 0.08 0.16 -0.04 1.64 1.74 1aijM1 LEU 209 HG 0.13 -0.03 -0.11 -0.04 1.64 1.60 1aijM1 LEU 209 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 1aijM1 LEU 209 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1aijM1 TYR 210 H 0.00 0.73 0.04 -0.55 8.29 8.52 1aijM1 TYR 210 HA 0.05 0.02 0.55 -0.75 4.56 4.42 1aijM1 TYR 210 HB2 0.00 0.14 0.16 -0.04 3.06 3.32 1aijM1 TYR 210 HB3 0.02 -0.05 0.04 -0.04 2.98 2.94 1aijM1 TYR 210 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.05 1aijM1 TYR 210 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.77 1aijM1 GLY 211 H 0.16 0.50 -0.29 -0.55 8.43 8.25 1aijM1 GLY 211 HA2 0.11 -0.03 0.38 -0.51 4.01 3.96 1aijM1 GLY 211 HA3 0.16 0.13 0.35 -0.51 4.01 4.14 1aijM1 SER 212 H 0.17 0.66 -0.14 -0.55 8.46 8.61 1aijM1 SER 212 HA 0.12 -0.04 0.44 -0.75 4.49 4.25 1aijM1 SER 212 HB2 0.15 0.17 0.16 -0.04 3.95 4.39 1aijM1 SER 212 HB3 0.13 -0.09 0.04 -0.04 3.93 3.97 1aijM1 ALA 213 H 0.15 0.44 -0.23 -0.55 8.40 8.22 1aijM1 ALA 213 HA 0.16 -0.00 0.50 -0.75 4.34 4.25 1aijM1 ALA 213 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 1aijM1 LEU 214 H 0.10 0.51 -0.12 -0.55 8.37 8.32 1aijM1 LEU 214 HA 0.06 0.04 0.55 -0.75 4.35 4.24 1aijM1 LEU 214 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 1aijM1 LEU 214 HB3 0.06 0.11 0.24 -0.04 1.64 2.01 1aijM1 LEU 214 HG -0.03 -0.02 -0.27 -0.04 1.64 1.28 1aijM1 LEU 214 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1aijM1 LEU 214 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 1aijM1 LEU 215 H 0.07 0.74 -0.00 -0.55 8.37 8.63 1aijM1 LEU 215 HA -0.07 0.02 0.38 -0.75 4.35 3.92 1aijM1 LEU 215 HB2 -0.01 0.07 0.10 -0.04 1.64 1.77 1aijM1 LEU 215 HB3 0.03 0.07 0.12 -0.04 1.64 1.82 1aijM1 LEU 215 HG -0.09 -0.06 -0.11 -0.04 1.64 1.34 1aijM1 LEU 215 HD13 -0.27 -0.02 0.02 -0.04 0.93 0.62 1aijM1 LEU 215 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 1aijM1 PHE 216 H 0.21 0.71 -0.00 -0.55 8.34 8.71 1aijM1 PHE 216 HA 0.09 -0.02 0.55 -0.75 4.62 4.49 1aijM1 PHE 216 HB2 0.07 0.17 0.16 -0.04 3.15 3.51 1aijM1 PHE 216 HB3 0.06 0.04 0.01 -0.04 3.06 3.13 1aijM1 PHE 216 HD2 0.08 -0.05 0.10 -0.04 7.28 7.37 1aijM1 PHE 216 HE2 0.08 -0.01 -0.00 -0.04 7.38 7.41 1aijM1 PHE 216 HZ 0.08 -0.00 0.00 -0.04 7.32 7.35 1aijM1 ALA 217 H 0.16 0.46 -0.31 -0.55 8.40 8.17 1aijM1 ALA 217 HA 0.05 -0.01 0.41 -0.75 4.34 4.04 1aijM1 ALA 217 HB3 0.07 0.05 0.16 -0.04 1.41 1.65 1aijM1 MET 218 H 0.09 0.60 -0.12 -0.55 8.47 8.49 1aijM1 MET 218 HA 0.23 0.02 0.34 -0.75 4.52 4.36 1aijM1 MET 218 HB2 -0.09 0.07 0.22 -0.04 2.15 2.30 1aijM1 MET 218 HB3 -0.25 -0.08 -0.01 -0.04 2.03 1.66 1aijM1 MET 218 HG2 0.14 -0.05 0.02 -0.04 2.63 2.70 1aijM1 MET 218 HG3 0.07 0.08 0.07 -0.04 2.56 2.74 1aijM1 MET 218 HE3 -1.19 -0.01 -0.03 -0.04 2.10 0.82 1aijM1 HIS 219 H 0.19 0.76 0.01 -0.55 8.41 8.82 1aijM1 HIS 219 HA 0.04 -0.02 0.36 -0.75 4.63 4.25 1aijM1 HIS 219 HB2 -0.04 0.04 0.12 -0.04 3.26 3.34 1aijM1 HIS 219 HB3 0.19 0.03 0.16 -0.04 3.20 3.55 1aijM1 HIS 219 HD2 0.06 0.02 -0.05 -0.04 6.97 6.95 1aijM1 HIS 219 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1aijM1 GLY 220 H 0.22 0.69 -0.05 -0.55 8.43 8.74 1aijM1 GLY 220 HA2 -0.09 -0.05 0.34 -0.51 4.01 3.70 1aijM1 GLY 220 HA3 -0.07 0.12 0.35 -0.51 4.01 3.91 1aijM1 ALA 221 H 0.03 0.60 -0.16 -0.55 8.40 8.33 1aijM1 ALA 221 HA -0.06 0.01 0.33 -0.75 4.34 3.86 1aijM1 ALA 221 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1aijM1 THR 222 H 0.08 0.57 -0.16 -0.55 8.28 8.22 1aijM1 THR 222 HA -0.08 0.02 0.40 -0.75 4.39 3.97 1aijM1 THR 222 HB 0.16 0.08 0.19 -0.04 4.32 4.71 1aijM1 THR 222 HG23 0.17 -0.03 -0.04 -0.04 1.22 1.27 1aijM1 ILE 223 H -0.08 0.66 -0.08 -0.55 8.25 8.20 1aijM1 ILE 223 HA -0.01 -0.07 0.16 -0.75 4.18 3.51 1aijM1 ILE 223 HB -0.15 0.17 0.15 -0.04 1.89 2.01 1aijM1 ILE 223 HG12 -0.30 0.22 0.07 -0.04 1.49 1.44 1aijM1 ILE 223 HG13 -0.33 -0.05 -0.04 -0.04 1.21 0.75 1aijM1 ILE 223 HG23 -0.05 -0.03 -0.23 -0.04 0.93 0.58 1aijM1 ILE 223 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1aijM1 LEU 224 H -0.09 0.66 -0.05 -0.55 8.37 8.35 1aijM1 LEU 224 HA -0.10 -0.05 0.46 -0.75 4.35 3.91 1aijM1 LEU 224 HB2 -0.11 0.08 0.10 -0.04 1.64 1.67 1aijM1 LEU 224 HB3 -0.14 0.08 0.10 -0.04 1.64 1.64 1aijM1 LEU 224 HG -0.12 0.18 0.11 -0.04 1.64 1.77 1aijM1 LEU 224 HD13 -0.16 0.01 -0.02 -0.04 0.93 0.73 1aijM1 LEU 224 HD23 -0.14 -0.01 0.05 -0.04 0.89 0.74 1aijM1 ALA 225 H -0.09 0.51 -0.33 -0.55 8.40 7.96 1aijM1 ALA 225 HA -0.10 0.04 0.53 -0.75 4.34 4.05 1aijM1 ALA 225 HB3 -0.14 0.02 0.14 -0.04 1.41 1.39 1aijM1 VAL 226 H -0.02 0.45 -0.21 -0.55 8.24 7.91 1aijM1 VAL 226 HA 0.13 0.17 0.85 -0.75 4.13 4.52 1aijM1 VAL 226 HB 0.30 -0.19 0.18 -0.04 2.12 2.36 1aijM1 VAL 226 HG13 0.11 0.03 -0.12 -0.04 0.97 0.95 1aijM1 VAL 226 HG23 0.06 0.07 -0.09 -0.04 0.95 0.95 1aijM1 SER 227 H -0.06 0.46 -0.22 -0.55 8.46 8.09 1aijM1 SER 227 HA -0.02 -0.24 0.59 -0.75 4.49 4.07 1aijM1 SER 227 HB2 -0.05 -0.07 0.12 -0.04 3.95 3.90 1aijM1 SER 227 HB3 -0.06 0.08 0.14 -0.04 3.93 4.05 1aijM1 ARG 228 H -0.23 0.29 -0.28 -0.55 8.46 7.69 1aijM1 ARG 228 HA -0.20 0.07 0.41 -0.75 4.34 3.87 1aijM1 ARG 228 HB2 -0.45 -0.00 0.13 -0.04 1.90 1.54 1aijM1 ARG 228 HB3 -0.28 0.06 0.09 -0.04 1.80 1.63 1aijM1 ARG 228 HG2 -0.57 0.03 -0.04 -0.04 1.67 1.05 1aijM1 ARG 228 HG3 -2.22 -0.04 -0.23 -0.04 1.67 -0.87 1aijM1 ARG 228 HD2 -0.25 0.01 0.03 -0.04 3.22 2.98 1aijM1 ARG 228 HD3 -0.36 -0.05 0.01 -0.04 3.22 2.78 1aijM1 PHE 229 H -0.09 0.32 -0.82 -0.55 8.34 7.21 1aijM1 PHE 229 HA 0.00 0.19 0.72 -0.75 4.62 4.78 1aijM1 PHE 229 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.15 1aijM1 PHE 229 HB3 -0.00 -0.12 0.17 -0.04 3.06 3.07 1aijM1 PHE 229 HD2 -0.01 0.02 0.02 -0.04 7.28 7.26 1aijM1 PHE 229 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.35 1aijM1 PHE 229 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 1aijM1 GLY 230 H 0.01 0.65 0.07 -0.55 8.43 8.61 1aijM1 GLY 230 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 1aijM1 GLY 230 HA3 0.05 0.06 0.43 -0.51 4.01 4.04 1aijM1 GLY 231 H 0.07 0.38 0.01 -0.55 8.43 8.34 1aijM1 GLY 231 HA2 0.07 -0.05 0.13 -0.51 4.01 3.66 1aijM1 GLY 231 HA3 0.06 0.13 0.07 -0.51 4.01 3.76 1aijM1 GLU 232 H 0.01 0.11 -0.29 -0.55 8.60 7.88 1aijM1 GLU 232 HA 0.02 0.09 0.35 -0.75 4.29 3.99 1aijM1 GLU 232 HB2 -0.01 0.00 0.12 -0.04 2.09 2.15 1aijM1 GLU 232 HB3 -0.03 0.04 0.03 -0.04 1.99 2.00 1aijM1 GLU 232 HG2 -0.00 0.01 -0.27 -0.04 2.34 2.03 1aijM1 GLU 232 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.25 1aijM1 ARG 233 H 0.02 0.53 -0.41 -0.55 8.46 8.05 1aijM1 ARG 233 HA 0.00 0.06 0.65 -0.75 4.34 4.30 1aijM1 ARG 233 HB2 0.02 0.32 0.22 -0.04 1.90 2.42 1aijM1 ARG 233 HB3 0.01 -0.12 0.17 -0.04 1.80 1.82 1aijM1 ARG 233 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 1aijM1 ARG 233 HG3 0.00 -0.04 -0.11 -0.04 1.67 1.48 1aijM1 ARG 233 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1aijM1 ARG 233 HD3 0.01 0.04 0.08 -0.04 3.22 3.32 1aijM1 GLU 234 H 0.02 0.51 -0.27 -0.55 8.60 8.31 1aijM1 GLU 234 HA 0.06 0.09 0.16 -0.75 4.29 3.84 1aijM1 GLU 234 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 1aijM1 GLU 234 HB3 0.08 0.00 0.00 -0.04 1.99 2.04 1aijM1 GLU 234 HG2 0.17 0.02 0.02 -0.04 2.34 2.51 1aijM1 GLU 234 HG3 0.08 0.06 -0.00 -0.04 2.34 2.44 1aijM1 LEU 235 H -0.02 0.15 -0.06 -0.55 8.37 7.89 1aijM1 LEU 235 HA -0.03 0.06 0.34 -0.75 4.35 3.97 1aijM1 LEU 235 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 1aijM1 LEU 235 HB3 -0.03 0.06 0.03 -0.04 1.64 1.66 1aijM1 LEU 235 HG -0.07 -0.03 0.07 -0.04 1.64 1.57 1aijM1 LEU 235 HD13 -0.06 0.02 0.03 -0.04 0.93 0.88 1aijM1 LEU 235 HD23 -0.08 0.01 0.02 -0.04 0.89 0.79 1aijM1 GLU 236 H -0.00 0.16 -0.19 -0.55 8.60 8.02 1aijM1 GLU 236 HA -0.00 0.07 0.48 -0.75 4.29 4.08 1aijM1 GLU 236 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1aijM1 GLU 236 HB3 0.01 0.08 -0.05 -0.04 1.99 1.98 1aijM1 GLU 236 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 1aijM1 GLU 236 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1aijM1 GLN 237 H 0.02 0.37 -0.25 -0.55 8.47 8.06 1aijM1 GLN 237 HA 0.02 0.16 0.41 -0.75 4.36 4.20 1aijM1 GLN 237 HB2 0.05 0.14 0.10 -0.04 2.15 2.39 1aijM1 GLN 237 HB3 0.04 -0.18 0.03 -0.04 2.02 1.87 1aijM1 GLN 237 HG2 0.03 0.15 -0.01 -0.04 2.40 2.53 1aijM1 GLN 237 HG3 0.05 0.07 -0.13 -0.04 2.39 2.34 1aijM1 GLN 237 HE21 0.04 -0.18 0.03 -0.04 6.97 6.82 1aijM1 GLN 237 HE22 0.05 0.19 -0.05 -0.04 7.69 7.84 1aijM1 ILE 238 H 0.02 0.50 -0.18 -0.55 8.25 8.04 1aijM1 ILE 238 HA 0.03 -0.10 0.50 -0.75 4.18 3.85 1aijM1 ILE 238 HB 0.00 0.17 0.17 -0.04 1.89 2.19 1aijM1 ILE 238 HG12 0.06 -0.26 -0.20 -0.04 1.49 1.04 1aijM1 ILE 238 HG13 0.04 0.23 -0.09 -0.04 1.21 1.36 1aijM1 ILE 238 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1aijM1 ILE 238 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 1aijM1 ALA 239 H 0.00 0.49 -0.04 -0.55 8.40 8.30 1aijM1 ALA 239 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 1aijM1 ALA 239 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1aijM1 ASP 240 H 0.01 0.40 -0.54 -0.55 8.40 7.72 1aijM1 ASP 240 HA 0.01 0.04 0.69 -0.75 4.63 4.61 1aijM1 ASP 240 HB2 0.00 0.02 -0.32 -0.04 2.71 2.37 1aijM1 ASP 240 HB3 0.01 0.04 0.09 -0.04 2.70 2.79 1aijM1 ARG 241 H 0.01 0.12 0.04 -0.55 8.46 8.07 1aijM1 ARG 241 HA 0.01 0.05 0.56 -0.75 4.34 4.21 1aijM1 ARG 241 HB2 0.01 0.05 0.18 -0.04 1.90 2.10 1aijM1 ARG 241 HB3 0.01 -0.02 0.14 -0.04 1.80 1.88 1aijM1 ARG 241 HG2 -0.00 0.06 -0.16 -0.04 1.67 1.52 1aijM1 ARG 241 HG3 0.01 -0.09 0.07 -0.04 1.67 1.62 1aijM1 ARG 241 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1aijM1 ARG 241 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 1aijM1 GLY 242 H 0.01 0.00 0.26 -0.55 8.43 8.16 1aijM1 GLY 242 HA2 -0.01 0.29 0.93 -0.51 4.01 4.70 1aijM1 GLY 242 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 1aijM1 THR 243 H -0.07 0.25 0.20 -0.55 8.28 8.11 1aijM1 THR 243 HA -0.14 0.06 0.38 -0.75 4.39 3.93 1aijM1 THR 243 HB -0.14 0.05 0.17 -0.04 4.32 4.35 1aijM1 THR 243 HG23 -0.45 0.02 0.01 -0.04 1.22 0.76 1aijM1 ALA 244 H -0.05 0.15 -0.15 -0.55 8.40 7.81 1aijM1 ALA 244 HA -0.00 0.10 0.41 -0.75 4.34 4.09 1aijM1 ALA 244 HB3 0.13 0.03 -0.00 -0.04 1.41 1.53 1aijM1 ALA 245 H 0.00 0.11 -0.16 -0.55 8.40 7.80 1aijM1 ALA 245 HA 0.04 0.04 0.36 -0.75 4.34 4.02 1aijM1 ALA 245 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1aijM1 GLU 246 H -0.06 0.36 -0.18 -0.55 8.60 8.17 1aijM1 GLU 246 HA -0.05 0.05 0.48 -0.75 4.29 4.02 1aijM1 GLU 246 HB2 -0.11 0.04 0.15 -0.04 2.09 2.12 1aijM1 GLU 246 HB3 -0.08 0.00 0.00 -0.04 1.99 1.87 1aijM1 GLU 246 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.20 1aijM1 GLU 246 HG3 -0.05 0.19 -0.06 -0.04 2.34 2.39 1aijM1 ARG 247 H -0.15 0.66 0.03 -0.55 8.46 8.44 1aijM1 ARG 247 HA -0.22 0.02 0.37 -0.75 4.34 3.76 1aijM1 ARG 247 HB2 -0.15 0.08 0.13 -0.04 1.90 1.93 1aijM1 ARG 247 HB3 -0.11 -0.00 0.03 -0.04 1.80 1.68 1aijM1 ARG 247 HG2 -0.20 -0.03 0.02 -0.04 1.67 1.43 1aijM1 ARG 247 HG3 -0.28 0.08 0.13 -0.04 1.67 1.55 1aijM1 ARG 247 HD2 -0.81 -0.00 -0.05 -0.04 3.22 2.31 1aijM1 ARG 247 HD3 -0.18 0.01 -0.01 -0.04 3.22 3.00 1aijM1 ALA 248 H -0.03 0.50 -0.22 -0.55 8.40 8.10 1aijM1 ALA 248 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1aijM1 ALA 248 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 1aijM1 ALA 249 H 0.01 0.52 -0.13 -0.55 8.40 8.25 1aijM1 ALA 249 HA 0.10 -0.08 0.42 -0.75 4.34 4.03 1aijM1 ALA 249 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 1aijM1 LEU 250 H -0.19 0.62 -0.12 -0.55 8.37 8.14 1aijM1 LEU 250 HA -0.41 -0.01 0.35 -0.75 4.35 3.53 1aijM1 LEU 250 HB2 -0.56 0.08 0.07 -0.04 1.64 1.18 1aijM1 LEU 250 HB3 -1.51 -0.03 0.01 -0.04 1.64 0.07 1aijM1 LEU 250 HG -0.22 0.09 0.03 -0.04 1.64 1.51 1aijM1 LEU 250 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.59 1aijM1 LEU 250 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.61 1aijM1 PHE 251 H -0.14 0.49 -0.26 -0.55 8.34 7.87 1aijM1 PHE 251 HA -0.34 0.04 0.51 -0.75 4.62 4.07 1aijM1 PHE 251 HB2 -0.33 0.05 0.14 -0.04 3.15 2.97 1aijM1 PHE 251 HB3 -0.54 0.07 0.22 -0.04 3.06 2.77 1aijM1 PHE 251 HD2 -1.42 -0.01 -0.05 -0.04 7.28 5.76 1aijM1 PHE 251 HE2 -1.01 -0.01 -0.04 -0.04 7.38 6.29 1aijM1 PHE 251 HZ -0.35 -0.00 -0.03 -0.04 7.32 6.89 1aijM1 TRP 252 H 0.05 0.37 -0.05 -0.55 7.97 7.80 1aijM1 TRP 252 HA -0.12 -0.01 0.32 -0.75 4.62 4.05 1aijM1 TRP 252 HB2 -0.09 0.07 0.22 -0.04 3.23 3.39 1aijM1 TRP 252 HB3 -0.21 0.06 0.11 -0.04 3.23 3.16 1aijM1 TRP 252 HD1 0.02 0.15 0.06 -0.04 7.22 7.41 1aijM1 TRP 252 HE1 -0.00 -0.01 0.00 -0.04 10.20 10.15 1aijM1 TRP 252 HE3 -0.05 -0.02 0.04 -0.04 7.59 7.51 1aijM1 TRP 252 HZ2 0.01 0.05 0.01 -0.04 7.44 7.46 1aijM1 TRP 252 HZ3 0.07 0.02 -0.03 -0.04 7.13 7.15 1aijM1 TRP 252 HH2 0.10 0.01 -0.02 -0.04 7.19 7.24 1aijM1 ARG 253 H 0.00 0.56 -0.09 -0.55 8.46 8.38 1aijM1 ARG 253 HA 0.10 -0.01 0.21 -0.75 4.34 3.88 1aijM1 ARG 253 HB2 0.05 -0.05 -0.14 -0.04 1.90 1.71 1aijM1 ARG 253 HB3 -0.09 0.01 0.03 -0.04 1.80 1.71 1aijM1 ARG 253 HG2 0.35 0.04 -0.30 -0.04 1.67 1.71 1aijM1 ARG 253 HG3 0.18 0.02 -0.16 -0.04 1.67 1.66 1aijM1 ARG 253 HD2 0.10 -0.03 -0.09 -0.04 3.22 3.15 1aijM1 ARG 253 HD3 0.19 -0.01 -0.08 -0.04 3.22 3.27 1aijM1 TRP 254 H -0.08 0.58 -0.22 -0.55 7.97 7.71 1aijM1 TRP 254 HA -0.06 0.00 0.34 -0.75 4.62 4.15 1aijM1 TRP 254 HB2 -0.21 0.14 0.18 -0.04 3.23 3.30 1aijM1 TRP 254 HB3 -0.13 -0.08 0.06 -0.04 3.23 3.05 1aijM1 TRP 254 HD1 -0.02 -0.05 -0.21 -0.04 7.22 6.90 1aijM1 TRP 254 HE1 -0.01 -0.05 -0.03 -0.04 10.20 10.06 1aijM1 TRP 254 HE3 -0.08 0.01 -0.01 -0.04 7.59 7.47 1aijM1 TRP 254 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.33 1aijM1 TRP 254 HZ3 -0.02 -0.03 -0.03 -0.04 7.13 7.02 1aijM1 TRP 254 HH2 -0.01 -0.04 -0.02 -0.04 7.19 7.08 1aijM1 THR 255 H -0.16 0.47 -0.16 -0.55 8.28 7.88 1aijM1 THR 255 HA -0.12 0.04 0.64 -0.75 4.39 4.20 1aijM1 THR 255 HB -0.25 0.00 0.14 -0.04 4.32 4.16 1aijM1 THR 255 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1aijM1 MET 256 H 0.11 0.70 0.12 -0.55 8.47 8.85 1aijM1 MET 256 HA 0.12 0.20 0.94 -0.75 4.52 5.03 1aijM1 MET 256 HB2 0.21 -0.05 0.17 -0.04 2.15 2.44 1aijM1 MET 256 HB3 0.19 -0.03 -0.09 -0.04 2.03 2.06 1aijM1 MET 256 HG2 0.31 0.03 0.10 -0.04 2.63 3.03 1aijM1 MET 256 HG3 -0.04 -0.01 -0.06 -0.04 2.56 2.41 1aijM1 MET 256 HE3 -0.86 0.03 -0.05 -0.04 2.10 1.19 1aijM1 GLY 257 H 0.14 0.56 -0.01 -0.55 8.43 8.58 1aijM1 GLY 257 HA2 0.16 0.04 0.39 -0.51 4.01 4.09 1aijM1 GLY 257 HA3 0.18 0.02 0.26 -0.51 4.01 3.96 1aijM1 PHE 258 H 0.22 0.30 -0.31 -0.55 8.34 7.99 1aijM1 PHE 258 HA 0.07 0.12 0.63 -0.75 4.62 4.69 1aijM1 PHE 258 HB2 0.07 -0.07 0.13 -0.04 3.15 3.24 1aijM1 PHE 258 HB3 0.05 0.07 -0.10 -0.04 3.06 3.05 1aijM1 PHE 258 HD2 0.05 0.12 -0.06 -0.04 7.28 7.35 1aijM1 PHE 258 HE2 -0.19 -0.01 -0.05 -0.04 7.38 7.09 1aijM1 PHE 258 HZ -0.26 -0.03 -0.06 -0.04 7.32 6.93 1aijM1 ASN 259 H 0.15 0.26 0.17 -0.55 8.53 8.57 1aijM1 ASN 259 HA -0.25 0.13 0.72 -0.75 4.76 4.60 1aijM1 ASN 259 HB2 0.03 -0.08 0.21 -0.04 2.88 3.00 1aijM1 ASN 259 HB3 0.03 0.09 -0.21 -0.04 2.79 2.66 1aijM1 ASN 259 HD21 0.06 -0.07 -0.13 -0.04 7.03 6.84 1aijM1 ASN 259 HD22 0.05 0.39 -0.19 -0.04 7.74 7.95 1aijM1 ALA 260 H -0.03 0.16 0.15 -0.55 8.40 8.13 1aijM1 ALA 260 HA 0.15 0.19 0.80 -0.75 4.34 4.72 1aijM1 ALA 260 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 1aijM1 THR 261 H 0.10 0.06 0.21 -0.55 8.28 8.11 1aijM1 THR 261 HA 0.06 0.29 0.78 -0.75 4.39 4.76 1aijM1 THR 261 HB 0.06 -0.00 0.13 -0.04 4.32 4.47 1aijM1 THR 261 HG23 0.06 0.06 -0.04 -0.04 1.22 1.26 1aijM1 MET 262 H 0.06 0.26 0.12 -0.55 8.47 8.37 1aijM1 MET 262 HA 0.11 0.10 0.23 -0.75 4.52 4.21 1aijM1 MET 262 HB2 0.07 0.02 0.08 -0.04 2.15 2.27 1aijM1 MET 262 HB3 0.07 0.04 -0.03 -0.04 2.03 2.07 1aijM1 MET 262 HG2 0.08 0.01 -0.05 -0.04 2.63 2.64 1aijM1 MET 262 HG3 0.14 -0.01 -0.04 -0.04 2.56 2.61 1aijM1 MET 262 HE3 0.08 0.03 -0.07 -0.04 2.10 2.10 1aijM1 GLU 263 H 0.08 0.07 -0.17 -0.55 8.60 8.03 1aijM1 GLU 263 HA 0.15 0.17 0.64 -0.75 4.29 4.50 1aijM1 GLU 263 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 1aijM1 GLU 263 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 1aijM1 GLU 263 HG2 0.05 -0.04 -0.08 -0.04 2.34 2.22 1aijM1 GLU 263 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1aijM1 GLY 264 H 0.08 0.01 -0.17 -0.55 8.43 7.81 1aijM1 GLY 264 HA2 0.06 0.09 0.27 -0.51 4.01 3.92 1aijM1 GLY 264 HA3 0.10 0.03 0.35 -0.51 4.01 3.98 1aijM1 ILE 265 H 0.03 0.58 -0.10 -0.55 8.25 8.22 1aijM1 ILE 265 HA 0.21 0.03 0.44 -0.75 4.18 4.11 1aijM1 ILE 265 HB -0.11 -0.02 0.05 -0.04 1.89 1.77 1aijM1 ILE 265 HG12 -0.39 0.05 -0.02 -0.04 1.49 1.09 1aijM1 ILE 265 HG13 -0.69 -0.02 -0.06 -0.04 1.21 0.41 1aijM1 ILE 265 HG23 -0.49 0.04 -0.09 -0.04 0.93 0.35 1aijM1 ILE 265 HD13 -0.27 -0.01 0.05 -0.04 0.88 0.61 1aijM1 HIS 266 H -0.04 0.41 -0.37 -0.55 8.41 7.86 1aijM1 HIS 266 HA -0.09 0.05 0.48 -0.75 4.63 4.32 1aijM1 HIS 266 HB2 -0.03 0.18 0.11 -0.04 3.26 3.48 1aijM1 HIS 266 HB3 -0.05 -0.05 0.11 -0.04 3.20 3.16 1aijM1 HIS 266 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 1aijM1 HIS 266 HE1 0.11 -0.00 0.05 -0.04 7.75 7.87 1aijM1 ARG 267 H 0.09 0.41 -0.21 -0.55 8.46 8.20 1aijM1 ARG 267 HA 0.13 0.06 0.63 -0.75 4.34 4.40 1aijM1 ARG 267 HB2 -0.02 0.15 0.18 -0.04 1.90 2.17 1aijM1 ARG 267 HB3 0.13 -0.01 0.04 -0.04 1.80 1.93 1aijM1 ARG 267 HG2 0.10 -0.02 -0.02 -0.04 1.67 1.69 1aijM1 ARG 267 HG3 0.07 0.06 0.02 -0.04 1.67 1.77 1aijM1 ARG 267 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1aijM1 ARG 267 HD3 0.08 0.01 -0.00 -0.04 3.22 3.27 1aijM1 TRP 268 H 0.19 0.38 0.01 -0.55 7.97 8.00 1aijM1 TRP 268 HA 0.10 0.04 0.39 -0.75 4.62 4.40 1aijM1 TRP 268 HB2 -0.09 0.11 0.19 -0.04 3.23 3.39 1aijM1 TRP 268 HB3 -0.03 0.01 -0.00 -0.04 3.23 3.17 1aijM1 TRP 268 HD1 -0.05 -0.06 -0.16 -0.04 7.22 6.91 1aijM1 TRP 268 HE1 0.04 -0.00 -0.07 -0.04 10.20 10.12 1aijM1 TRP 268 HE3 0.06 -0.03 0.02 -0.04 7.59 7.60 1aijM1 TRP 268 HZ2 0.16 0.02 -0.05 -0.04 7.44 7.54 1aijM1 TRP 268 HZ3 0.06 0.02 -0.03 -0.04 7.13 7.14 1aijM1 TRP 268 HH2 0.05 0.03 -0.03 -0.04 7.19 7.20 1aijM1 ALA 269 H 0.09 0.42 -0.27 -0.55 8.40 8.10 1aijM1 ALA 269 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1aijM1 ALA 269 HB3 -0.14 0.03 0.09 -0.04 1.41 1.35 1aijM1 ILE 270 H 0.02 0.54 -0.05 -0.55 8.25 8.21 1aijM1 ILE 270 HA -0.06 0.01 0.40 -0.75 4.18 3.77 1aijM1 ILE 270 HB -0.05 0.06 0.18 -0.04 1.89 2.04 1aijM1 ILE 270 HG12 -0.27 -0.02 -0.00 -0.04 1.49 1.16 1aijM1 ILE 270 HG13 -0.08 -0.02 0.09 -0.04 1.21 1.15 1aijM1 ILE 270 HG23 -0.20 0.01 0.10 -0.04 0.93 0.80 1aijM1 ILE 270 HD13 -0.06 -0.00 0.01 -0.04 0.88 0.79 1aijM1 TRP 271 H 0.20 0.58 -0.25 -0.55 7.97 7.95 1aijM1 TRP 271 HA -0.03 -0.01 0.42 -0.75 4.62 4.24 1aijM1 TRP 271 HB2 -0.04 0.22 0.14 -0.04 3.23 3.51 1aijM1 TRP 271 HB3 -0.07 -0.02 -0.02 -0.04 3.23 3.09 1aijM1 TRP 271 HD1 -0.08 0.10 0.00 -0.04 7.22 7.20 1aijM1 TRP 271 HE1 -0.02 -0.03 -0.02 -0.04 10.20 10.08 1aijM1 TRP 271 HE3 -0.10 -0.03 0.03 -0.04 7.59 7.45 1aijM1 TRP 271 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1aijM1 TRP 271 HZ3 -0.07 0.00 -0.04 -0.04 7.13 6.98 1aijM1 TRP 271 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 1aijM1 MET 272 H 0.23 0.68 -0.00 -0.55 8.47 8.84 1aijM1 MET 272 HA 0.15 -0.01 0.40 -0.75 4.52 4.31 1aijM1 MET 272 HB2 0.24 0.07 0.13 -0.04 2.15 2.54 1aijM1 MET 272 HB3 0.13 0.04 0.19 -0.04 2.03 2.34 1aijM1 MET 272 HG2 0.14 0.01 -0.25 -0.04 2.63 2.49 1aijM1 MET 272 HG3 0.19 0.02 -0.23 -0.04 2.56 2.50 1aijM1 MET 272 HE3 0.17 0.02 -0.02 -0.04 2.10 2.23 1aijM1 ALA 273 H 0.05 0.54 -0.11 -0.55 8.40 8.34 1aijM1 ALA 273 HA 0.08 0.04 0.34 -0.75 4.34 4.05 1aijM1 ALA 273 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1aijM1 VAL 274 H -0.03 0.64 -0.03 -0.55 8.24 8.27 1aijM1 VAL 274 HA 0.00 -0.03 0.45 -0.75 4.13 3.79 1aijM1 VAL 274 HB -0.20 0.14 0.25 -0.04 2.12 2.27 1aijM1 VAL 274 HG13 -0.22 -0.03 -0.05 -0.04 0.97 0.63 1aijM1 VAL 274 HG23 -0.13 -0.02 0.13 -0.04 0.95 0.89 1aijM1 LEU 275 H -0.05 0.71 -0.15 -0.55 8.37 8.33 1aijM1 LEU 275 HA -0.04 -0.09 0.29 -0.75 4.35 3.75 1aijM1 LEU 275 HB2 -0.83 0.25 0.16 -0.04 1.64 1.17 1aijM1 LEU 275 HB3 -1.23 -0.08 0.07 -0.04 1.64 0.35 1aijM1 LEU 275 HG 0.19 0.07 0.10 -0.04 1.64 1.95 1aijM1 LEU 275 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.50 1aijM1 LEU 275 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 1aijM1 VAL 276 H 0.04 0.48 -0.44 -0.55 8.24 7.77 1aijM1 VAL 276 HA 0.22 0.01 0.39 -0.75 4.13 4.01 1aijM1 VAL 276 HB 0.10 0.08 0.20 -0.04 2.12 2.46 1aijM1 VAL 276 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.95 1aijM1 VAL 276 HG23 0.15 0.01 -0.07 -0.04 0.95 1.00 1aijM1 THR 277 H 0.11 0.36 -0.00 -0.55 8.28 8.20 1aijM1 THR 277 HA 0.13 0.04 0.42 -0.75 4.39 4.23 1aijM1 THR 277 HB 0.18 0.07 0.07 -0.04 4.32 4.60 1aijM1 THR 277 HG23 0.11 -0.01 0.02 -0.04 1.22 1.29 1aijM1 LEU 278 H 0.13 0.44 -0.14 -0.55 8.37 8.26 1aijM1 LEU 278 HA 0.30 0.04 0.51 -0.75 4.35 4.45 1aijM1 LEU 278 HB2 0.06 0.08 0.03 -0.04 1.64 1.77 1aijM1 LEU 278 HB3 0.08 0.03 0.10 -0.04 1.64 1.80 1aijM1 LEU 278 HG 0.00 -0.00 -0.08 -0.04 1.64 1.52 1aijM1 LEU 278 HD13 -0.29 -0.01 0.03 -0.04 0.93 0.62 1aijM1 LEU 278 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1aijM1 THR 279 H 0.18 0.67 -0.02 -0.55 8.28 8.56 1aijM1 THR 279 HA 0.23 0.02 0.41 -0.75 4.39 4.29 1aijM1 THR 279 HB 0.43 -0.05 0.11 -0.04 4.32 4.77 1aijM1 THR 279 HG23 0.40 0.00 0.03 -0.04 1.22 1.62 1aijM1 GLY 280 H 0.17 0.54 -0.05 -0.55 8.43 8.54 1aijM1 GLY 280 HA2 0.09 -0.02 0.33 -0.51 4.01 3.90 1aijM1 GLY 280 HA3 0.08 0.10 0.35 -0.51 4.01 4.03 1aijM1 GLY 281 H 0.17 0.67 -0.23 -0.55 8.43 8.49 1aijM1 GLY 281 HA2 -0.34 -0.01 0.33 -0.51 4.01 3.48 1aijM1 GLY 281 HA3 -0.56 0.08 0.26 -0.51 4.01 3.29 1aijM1 ILE 282 H 0.23 0.43 -0.16 -0.55 8.25 8.19 1aijM1 ILE 282 HA 0.12 0.02 0.40 -0.75 4.18 3.96 1aijM1 ILE 282 HB -0.58 0.10 0.20 -0.04 1.89 1.56 1aijM1 ILE 282 HG12 0.11 -0.04 0.04 -0.04 1.49 1.55 1aijM1 ILE 282 HG13 0.32 0.12 0.12 -0.04 1.21 1.73 1aijM1 ILE 282 HG23 -0.64 -0.02 -0.05 -0.04 0.93 0.17 1aijM1 ILE 282 HD13 -0.07 -0.03 -0.02 -0.04 0.88 0.72 1aijM1 GLY 283 H -0.11 0.59 -0.14 -0.55 8.43 8.23 1aijM1 GLY 283 HA2 -0.04 -0.08 0.28 -0.51 4.01 3.66 1aijM1 GLY 283 HA3 0.00 -0.01 0.24 -0.51 4.01 3.74 1aijM1 ILE 284 H -0.04 0.54 -0.09 -0.55 8.25 8.12 1aijM1 ILE 284 HA 0.12 0.03 0.53 -0.75 4.18 4.11 1aijM1 ILE 284 HB -0.12 0.04 0.14 -0.04 1.89 1.90 1aijM1 ILE 284 HG12 -0.04 0.13 0.06 -0.04 1.49 1.60 1aijM1 ILE 284 HG13 -0.11 -0.03 0.00 -0.04 1.21 1.03 1aijM1 ILE 284 HG23 -0.11 0.00 -0.08 -0.04 0.93 0.71 1aijM1 ILE 284 HD13 -0.16 -0.01 -0.04 -0.04 0.88 0.62 1aijM1 LEU 285 H -0.09 0.57 -0.04 -0.55 8.37 8.27 1aijM1 LEU 285 HA -0.03 0.02 0.27 -0.75 4.35 3.86 1aijM1 LEU 285 HB2 -0.21 0.00 0.14 -0.04 1.64 1.53 1aijM1 LEU 285 HB3 0.00 0.06 0.14 -0.04 1.64 1.80 1aijM1 LEU 285 HG 0.04 0.00 -0.14 -0.04 1.64 1.50 1aijM1 LEU 285 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1aijM1 LEU 285 HD23 0.18 -0.03 -0.04 -0.04 0.89 0.96 1aijM1 LEU 286 H 0.08 0.47 -0.24 -0.55 8.37 8.13 1aijM1 LEU 286 HA 0.07 0.03 0.64 -0.75 4.35 4.32 1aijM1 LEU 286 HB2 0.34 0.12 0.07 -0.04 1.64 2.14 1aijM1 LEU 286 HB3 0.18 -0.14 0.07 -0.04 1.64 1.71 1aijM1 LEU 286 HG 0.03 0.15 0.03 -0.04 1.64 1.81 1aijM1 LEU 286 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.95 1aijM1 LEU 286 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1aijM1 SER 287 H 0.21 0.43 -0.20 -0.55 8.46 8.35 1aijM1 SER 287 HA 0.10 0.04 0.54 -0.75 4.49 4.42 1aijM1 SER 287 HB2 0.19 0.18 0.28 -0.04 3.95 4.56 1aijM1 SER 287 HB3 -0.48 -0.02 0.08 -0.04 3.93 3.48 1aijM1 GLY 288 H -0.03 0.71 0.27 -0.55 8.43 8.84 1aijM1 GLY 288 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 1aijM1 GLY 288 HA3 0.08 0.16 0.58 -0.51 4.01 4.33 1aijM1 THR 289 H 0.01 0.23 -0.76 -0.55 8.28 7.21 1aijM1 THR 289 HA -0.01 0.14 0.62 -0.75 4.39 4.38 1aijM1 THR 289 HB 0.01 -0.08 -0.02 -0.04 4.32 4.18 1aijM1 THR 289 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1aijM1 VAL 290 H -0.03 0.43 0.14 -0.55 8.24 8.23 1aijM1 VAL 290 HA -0.03 0.15 0.84 -0.75 4.13 4.34 1aijM1 VAL 290 HB -0.04 0.04 0.20 -0.04 2.12 2.28 1aijM1 VAL 290 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 1aijM1 VAL 290 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.86 1aijM1 VAL 291 H -0.22 0.53 0.21 -0.55 8.24 8.21 1aijM1 VAL 291 HA -0.29 0.17 0.93 -0.75 4.13 4.18 1aijM1 VAL 291 HB -1.38 0.02 0.03 -0.04 2.12 0.74 1aijM1 VAL 291 HG13 -1.23 -0.02 -0.25 -0.04 0.97 -0.58 1aijM1 VAL 291 HG23 -0.87 0.01 -0.13 -0.04 0.95 -0.08 1aijM1 ASP 292 H -0.18 0.17 0.10 -0.55 8.40 7.94 1aijM1 ASP 292 HA -0.08 0.16 0.81 -0.75 4.63 4.76 1aijM1 ASP 292 HB2 -0.10 -0.06 0.05 -0.04 2.71 2.56 1aijM1 ASP 292 HB3 -0.11 0.05 0.08 -0.04 2.70 2.67 1aijM1 ASN 293 H -0.21 0.09 -0.02 -0.55 8.53 7.84 1aijM1 ASN 293 HA -0.02 0.33 0.44 -0.75 4.76 4.76 1aijM1 ASN 293 HB2 -0.04 0.17 -0.17 -0.04 2.88 2.80 1aijM1 ASN 293 HB3 -0.02 -0.07 0.12 -0.04 2.79 2.78 1aijM1 ASN 293 HD21 0.09 -0.00 0.03 -0.04 7.03 7.11 1aijM1 ASN 293 HD22 0.02 0.09 0.00 -0.04 7.74 7.81 1aijM1 TRP 294 H 0.24 0.84 0.18 -0.55 7.97 8.69 1aijM1 TRP 294 HA 0.20 0.01 0.40 -0.75 4.62 4.48 1aijM1 TRP 294 HB2 0.18 0.18 -0.11 -0.04 3.23 3.44 1aijM1 TRP 294 HB3 0.23 -0.03 -0.31 -0.04 3.23 3.08 1aijM1 TRP 294 HD1 0.05 0.16 -0.09 -0.04 7.22 7.30 1aijM1 TRP 294 HE1 -0.07 0.06 -0.01 -0.04 10.20 10.15 1aijM1 TRP 294 HE3 -0.24 0.07 -0.00 -0.04 7.59 7.38 1aijM1 TRP 294 HZ2 -0.11 0.09 -0.11 -0.04 7.44 7.27 1aijM1 TRP 294 HZ3 -1.78 0.03 0.01 -0.04 7.13 5.35 1aijM1 TRP 294 HH2 -0.33 0.00 -0.02 -0.04 7.19 6.80 1aijM1 TYR 295 H 0.34 0.27 0.03 -0.55 8.29 8.38 1aijM1 TYR 295 HA -0.47 0.09 0.50 -0.75 4.56 3.92 1aijM1 TYR 295 HB2 -0.11 0.14 0.16 -0.04 3.06 3.21 1aijM1 TYR 295 HB3 -0.03 -0.09 0.13 -0.04 2.98 2.95 1aijM1 TYR 295 HD2 -0.58 -0.01 -0.03 -0.04 7.15 6.49 1aijM1 TYR 295 HE2 -0.08 -0.00 -0.04 -0.04 6.85 6.69 1aijM1 VAL 296 H 0.10 0.08 -0.22 -0.55 8.24 7.65 1aijM1 VAL 296 HA -0.21 0.05 0.37 -0.75 4.13 3.58 1aijM1 VAL 296 HB 0.01 0.14 0.17 -0.04 2.12 2.40 1aijM1 VAL 296 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 1aijM1 VAL 296 HG23 0.05 -0.01 0.03 -0.04 0.95 0.99 1aijM1 TRP 297 H 0.17 0.47 -0.07 -0.55 7.97 7.99 1aijM1 TRP 297 HA -0.05 0.02 0.31 -0.75 4.62 4.14 1aijM1 TRP 297 HB2 -0.27 -0.05 0.09 -0.04 3.23 2.96 1aijM1 TRP 297 HB3 0.03 0.07 0.11 -0.04 3.23 3.40 1aijM1 TRP 297 HD1 -0.10 -0.01 0.01 -0.04 7.22 7.08 1aijM1 TRP 297 HE1 0.10 -0.01 -0.01 -0.04 10.20 10.24 1aijM1 TRP 297 HE3 0.30 0.14 -0.18 -0.04 7.59 7.82 1aijM1 TRP 297 HZ2 0.05 -0.02 -0.01 -0.04 7.44 7.42 1aijM1 TRP 297 HZ3 -0.02 0.03 0.02 -0.04 7.13 7.12 1aijM1 TRP 297 HH2 -0.30 -0.04 0.00 -0.04 7.19 6.81 1aijM1 GLY 298 H 0.28 0.50 -0.32 -0.55 8.43 8.35 1aijM1 GLY 298 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1aijM1 GLY 298 HA3 0.11 0.03 0.33 -0.51 4.01 3.97 1aijM1 GLN 299 H -0.24 0.43 -0.32 -0.55 8.47 7.79 1aijM1 GLN 299 HA -0.19 0.01 0.53 -0.75 4.36 3.95 1aijM1 GLN 299 HB2 -0.24 0.21 0.18 -0.04 2.15 2.25 1aijM1 GLN 299 HB3 -0.19 -0.10 0.05 -0.04 2.02 1.74 1aijM1 GLN 299 HG2 -0.74 0.21 0.03 -0.04 2.40 1.86 1aijM1 GLN 299 HG3 -0.51 -0.09 0.00 -0.04 2.39 1.75 1aijM1 GLN 299 HE21 -0.10 -0.04 -0.02 -0.04 6.97 6.76 1aijM1 GLN 299 HE22 -0.50 0.03 -0.05 -0.04 7.69 7.13 1aijM1 ASN 300 H -0.24 0.40 -0.24 -0.55 8.53 7.91 1aijM1 ASN 300 HA -0.16 0.04 0.60 -0.75 4.76 4.48 1aijM1 ASN 300 HB2 -0.25 0.05 0.24 -0.04 2.88 2.88 1aijM1 ASN 300 HB3 -0.15 -0.06 0.13 -0.04 2.79 2.67 1aijM1 ASN 300 HD21 -0.10 -0.04 -0.05 -0.04 7.03 6.80 1aijM1 ASN 300 HD22 -0.12 0.02 -0.19 -0.04 7.74 7.41 1aijM1 HIS 301 H -0.16 0.28 -0.43 -0.55 8.41 7.56 1aijM1 HIS 301 HA -0.26 0.09 0.53 -0.75 4.63 4.24 1aijM1 HIS 301 HB2 -0.64 0.16 -0.53 -0.04 3.26 2.21 1aijM1 HIS 301 HB3 -0.30 0.01 -0.00 -0.04 3.20 2.86 1aijM1 HIS 301 HD2 -1.14 0.14 0.01 -0.04 6.97 5.94 1aijM1 HIS 301 HE1 0.03 -0.07 0.02 -0.04 7.75 7.69